MMsINC Database Search


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MMsINC code: MMs02150946

Type: Neutral
Formula: C₂₀H₁₇ClN₆O

SMILES:

Clc1cc(ccc1)-c1nc(OCC)ncc1-c1nnnn1-c1ccc(cc1)C

InChI:

InChI=1/C20H17ClN6O/c1-3-28-20-22-12-17(18(23-20)14-5-4-6-15(21)11-14)19-24-25-26-27(19)16-9-7-13(2)8-10-16/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5652 kcal/mol

Physical Properties
Molecular Weight: 392.85 g/mol	logS: -7.22457	SlogP: 4.14682	Reactive groups: 0

Topological Properties
Globularity: 0.121617	Sterimol/B1: 2.21418	Sterimol/B2: 3.64978	Sterimol/B3: 4.01509
Sterimol/B4: 12.6022	Sterimol/L: 15.4357

Surface and Volume Properties
Accessible surface: 633.28	Positive charged surface: 327.649	Negative charged surface: 277.114	Volume: 358
Hydrophobic surface: 538.981	Hydrophilic surface: 94.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.