MMsINC Database Search


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MMsINC code: MMs02707012

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1cc(\N=C\c2ccc(N3CCCCC3)cc2)c(OC)cc1

InChI:

InChI=1/C19H21ClN2O/c1-23-19-10-7-16(20)13-18(19)21-14-15-5-8-17(9-6-15)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.279 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.77585	SlogP: 5.0895	Reactive groups: 0

Topological Properties
Globularity: 0.0293043	Sterimol/B1: 2.43918	Sterimol/B2: 2.67349	Sterimol/B3: 3.88975
Sterimol/B4: 8.38913	Sterimol/L: 18.1049

Surface and Volume Properties
Accessible surface: 602.023	Positive charged surface: 396.063	Negative charged surface: 205.961	Volume: 322.125
Hydrophobic surface: 569.334	Hydrophilic surface: 32.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.