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MMsINC code: MMs02201327

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)c3c4c(cccc4c(NCCN)cc3)C2=O)cc1

InChI:

InChI=1/C20H16ClN3O2/c21-12-4-6-13(7-5-12)24-19(25)15-3-1-2-14-17(23-11-10-22)9-8-16(18(14)15)20(24)26/h1-9,23H,10-11,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.522 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.85858	SlogP: 3.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0339863	Sterimol/B1: 2.51794	Sterimol/B2: 3.59367	Sterimol/B3: 3.65266
Sterimol/B4: 7.53353	Sterimol/L: 19.846

Surface and Volume Properties
Accessible surface: 590.789	Positive charged surface: 322.812	Negative charged surface: 258.146	Volume: 331.625
Hydrophobic surface: 455.802	Hydrophilic surface: 134.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02201328
NANOSIN-ZINC02023550