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MMsINC code: MMs00962334

Type: Neutral
Formula: C₂₃H₂₇ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)CCNC(=O)Cc2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C23H27ClN4O/c1-26-17-18(21-7-2-3-8-22(21)26)15-23(29)25-9-10-27-11-13-28(14-12-27)20-6-4-5-19(24)16-20/h2-8,16-17H,9-15H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.444 kcal/mol

Physical Properties
Molecular Weight: 410.949 g/mol	logS: -4.27916	SlogP: 3.67177	Reactive groups: 0

Topological Properties
Globularity: 0.0496108	Sterimol/B1: 2.43572	Sterimol/B2: 3.43091	Sterimol/B3: 5.86446
Sterimol/B4: 6.04589	Sterimol/L: 21.2847

Surface and Volume Properties
Accessible surface: 724.607	Positive charged surface: 476.867	Negative charged surface: 244.375	Volume: 404.125
Hydrophobic surface: 653.635	Hydrophilic surface: 70.972

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

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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Ions/Tautomers related molecules

MMs00962335
CHEMDIV-ZINC04901997