MMsINC Database Search


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MMsINC code: MMs00968613

Type: Neutral
Formula: C₂₁H₂₁ClN₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3cc(ccc3)CC)c2cc1

InChI:

InChI=1/C21H21ClN2/c1-2-14-6-5-7-16(12-14)23-21-17-8-3-4-9-19(17)24-20-13-15(22)10-11-18(20)21/h5-7,10-13H,2-4,8-9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2045 kcal/mol

Physical Properties
Molecular Weight: 336.866 g/mol	logS: -6.40598	SlogP: 6.07291	Reactive groups: 0

Topological Properties
Globularity: 0.105759	Sterimol/B1: 2.98049	Sterimol/B2: 4.99301	Sterimol/B3: 5.69485
Sterimol/B4: 7.80022	Sterimol/L: 14.7837

Surface and Volume Properties
Accessible surface: 594.22	Positive charged surface: 358.457	Negative charged surface: 232.53	Volume: 333.875
Hydrophobic surface: 541.218	Hydrophilic surface: 53.002

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

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Ions/Tautomers related molecules: no related molecules available.