MMsINC Database Search


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MMsINC code: MMs01186361

Type: Neutral
Formula: C₂₁H₂₁ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(C(=O)C1CC1)Cc1cccnc1

InChI:

InChI=1/C21H21ClN4O/c22-19-6-2-1-5-18(19)14-25-11-10-24-20(25)15-26(21(27)17-7-8-17)13-16-4-3-9-23-12-16/h1-6,9-12,17H,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7551 kcal/mol

Physical Properties
Molecular Weight: 380.879 g/mol	logS: -3.07588	SlogP: 4.7178	Reactive groups: 0

Topological Properties
Globularity: 0.258906	Sterimol/B1: 2.79435	Sterimol/B2: 2.96687	Sterimol/B3: 7.65642
Sterimol/B4: 7.8336	Sterimol/L: 15.1803

Surface and Volume Properties
Accessible surface: 607.496	Positive charged surface: 371.46	Negative charged surface: 236.036	Volume: 366.75
Hydrophobic surface: 507.135	Hydrophilic surface: 100.361

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.