MMsINC Database Search


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MMsINC code: MMs02364128

Type: Neutral
Formula: C₁₉H₁₇ClN₂

SMILES:

ClCCn1c2c(c3c1cccc3)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C19H17ClN2/c1-12-16-11-21-9-7-14(16)13(2)19-18(12)15-5-3-4-6-17(15)22(19)10-8-20/h3-7,9,11H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.446 kcal/mol

Physical Properties
Molecular Weight: 308.812 g/mol	logS: -5.43488	SlogP: 5.46474	Reactive groups: 1

Topological Properties
Globularity: 0.0413309	Sterimol/B1: 2.2058	Sterimol/B2: 3.41256	Sterimol/B3: 4.27877
Sterimol/B4: 7.7623	Sterimol/L: 14.1056

Surface and Volume Properties
Accessible surface: 511.674	Positive charged surface: 269.948	Negative charged surface: 220.058	Volume: 297.5
Hydrophobic surface: 426.392	Hydrophilic surface: 85.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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.