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CHEMDIV-ZINC03670378

MMsINC code: MMs00916554

Type: Ionized
Formula: C₂₅H₂₆ClN₄O₃+

SMILES:

Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](Cc2ccccc2)C)cc1

InChI:

InChI=1/C25H25ClN4O3/c1-29(17-18-7-3-2-4-8-18)16-15-27-23(31)25(33)21-9-5-6-10-22(21)28-24(32)30(25)20-13-11-19(26)12-14-20/h2-14,33H,15-17H2,1H3,(H,27,31)(H,28,32)/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.533 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 465.961 g/mol	logS: -5.67014	SlogP: 2.9462	Reactive groups: 0

Topological Properties
Globularity: 0.108212	Sterimol/B1: 2.22596	Sterimol/B2: 6.09425	Sterimol/B3: 7.73382
Sterimol/B4: 7.91946	Sterimol/L: 17.5182

Surface and Volume Properties
Accessible surface: 736.969	Positive charged surface: 425.288	Negative charged surface: 311.681	Volume: 440.125
Hydrophobic surface: 599.521	Hydrophilic surface: 137.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00916553
CHEMDIV-ZINC03670378