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CHEMDIV-ZINC06799738

MMsINC code: MMs01028216

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H25N5O2/c1-16(26-21(28)19-8-5-11-25(19)15-22-26)20(27)23-18-9-12-24(13-10-18)14-17-6-3-2-4-7-17/h2-8,11,15-16,18H,9-10,12-14H2,1H3,(H,23,27)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.24785	SlogP: 0.7539	Reactive groups: 0

Topological Properties
Globularity: 0.0495779	Sterimol/B1: 2.0896	Sterimol/B2: 3.34893	Sterimol/B3: 4.31124
Sterimol/B4: 8.48587	Sterimol/L: 18.7021

Surface and Volume Properties
Accessible surface: 678.512	Positive charged surface: 448.503	Negative charged surface: 230.009	Volume: 377.375
Hydrophobic surface: 515.301	Hydrophilic surface: 163.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01028215
CHEMDIV-ZINC06799738