MMsINC Database Search


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MMsINC code: MMs01184674

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)CC

InChI:

InChI=1/C20H21ClN4O/c1-2-20(26)25(13-16-6-5-9-22-12-16)15-19-23-10-11-24(19)14-17-7-3-4-8-18(17)21/h3-12H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8525 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -2.97615	SlogP: 4.7178	Reactive groups: 0

Topological Properties
Globularity: 0.106451	Sterimol/B1: 2.49129	Sterimol/B2: 3.64942	Sterimol/B3: 5.05207
Sterimol/B4: 9.46117	Sterimol/L: 15.1196

Surface and Volume Properties
Accessible surface: 615.802	Positive charged surface: 389.13	Negative charged surface: 226.672	Volume: 357
Hydrophobic surface: 528.146	Hydrophilic surface: 87.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.