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CHEMDIV-ZINC04057607

MMsINC code: MMs00924566

Type: Ionized
Formula: C₂₆H₃₃N₄O₂+

SMILES:

O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CC)CC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C26H32N4O2/c1-5-30(6-2)16-15-27-25(31)23-19-12-7-8-13-20(19)26(32)29(4)24(23)21-17-28(3)22-14-10-9-11-18(21)22/h7-14,17,23-24H,5-6,15-16H2,1-4H3,(H,27,31)/p+1/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.576 g/mol	logS: -4.13575	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.224633	Sterimol/B1: 5.09331	Sterimol/B2: 5.14014	Sterimol/B3: 6.17044
Sterimol/B4: 6.4534	Sterimol/L: 15.5702

Surface and Volume Properties
Accessible surface: 685.638	Positive charged surface: 501.918	Negative charged surface: 180.851	Volume: 444.875
Hydrophobic surface: 596.881	Hydrophilic surface: 88.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00924565
CHEMDIV-ZINC04057607