MMsINC Database Search


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MMsINC code: MMs00974204

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2c(cccc2C)C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O/c1-13-6-5-7-14(2)19(13)24-20-16-8-3-4-9-17(16)21(26)25(20)18-11-10-15(22)12-23-18/h3-12,20,24H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.081 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -4.95116	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.109014	Sterimol/B1: 2.50512	Sterimol/B2: 2.93612	Sterimol/B3: 4.88242
Sterimol/B4: 8.96141	Sterimol/L: 14.6177

Surface and Volume Properties
Accessible surface: 558.321	Positive charged surface: 287.275	Negative charged surface: 271.046	Volume: 336.5
Hydrophobic surface: 498.539	Hydrophilic surface: 59.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.