MMsINC Database Search


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MMsINC code: MMs00085706

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

o1c2c(nc1-c1cc(N)c(cc1)C)cc(cc2)C(C)C

InChI:

InChI=1/C17H18N2O/c1-10(2)12-6-7-16-15(9-12)19-17(20-16)13-5-4-11(3)14(18)8-13/h4-10H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8696 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -6.08626	SlogP: 4.50882	Reactive groups: 0

Topological Properties
Globularity: 0.0248824	Sterimol/B1: 3.38379	Sterimol/B2: 3.62009	Sterimol/B3: 3.62852
Sterimol/B4: 5.09309	Sterimol/L: 16.8159

Surface and Volume Properties
Accessible surface: 530.47	Positive charged surface: 340.101	Negative charged surface: 190.369	Volume: 274.625
Hydrophobic surface: 401.594	Hydrophilic surface: 128.876

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.