MMsINC Database Search


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MMsINC code: MMs00945891

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H16ClN3O2/c22-15-6-4-14(5-7-15)20-21(25-10-2-1-3-19(25)24-20)23-16-8-9-17-18(13-16)27-12-11-26-17/h1-10,13,23H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.849 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.92637	SlogP: 5.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0661534	Sterimol/B1: 2.49864	Sterimol/B2: 3.66546	Sterimol/B3: 3.73248
Sterimol/B4: 12.4364	Sterimol/L: 14.978

Surface and Volume Properties
Accessible surface: 610.843	Positive charged surface: 343.709	Negative charged surface: 267.135	Volume: 343.25
Hydrophobic surface: 562.207	Hydrophilic surface: 48.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.