MMsINC Database Search


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MMsINC code: MMs01806377

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₂

SMILES:

Clc1cc2c3ncnc(N(CCc4cc(OC)c(OC)cc4)C)c3[nH]c2cc1

InChI:

InChI=1/C21H21ClN4O2/c1-26(9-8-13-4-7-17(27-2)18(10-13)28-3)21-20-19(23-12-24-21)15-11-14(22)5-6-16(15)25-20/h4-7,10-12,25H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.461 kcal/mol

Physical Properties
Molecular Weight: 396.878 g/mol	logS: -5.29621	SlogP: 4.46057	Reactive groups: 0

Topological Properties
Globularity: 0.0585852	Sterimol/B1: 3.07822	Sterimol/B2: 3.26227	Sterimol/B3: 4.49256
Sterimol/B4: 6.03546	Sterimol/L: 21.2147

Surface and Volume Properties
Accessible surface: 668.024	Positive charged surface: 452.683	Negative charged surface: 209.788	Volume: 368.25
Hydrophobic surface: 570.424	Hydrophilic surface: 97.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.