MMsINC Database Search


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MMsINC code: MMs03960002

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C18H18N2O/c1-13-8-9-16-15(10-13)11-17(20(16)2)18(21)19-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.911 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.10966	SlogP: 4.04232	Reactive groups: 0

Topological Properties
Globularity: 0.0439734	Sterimol/B1: 2.32944	Sterimol/B2: 3.5757	Sterimol/B3: 3.68461
Sterimol/B4: 7.75102	Sterimol/L: 16.1137

Surface and Volume Properties
Accessible surface: 556.813	Positive charged surface: 336.4	Negative charged surface: 214.503	Volume: 288.5
Hydrophobic surface: 507.208	Hydrophilic surface: 49.605

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.