MMsINC Database Search


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MMsINC code: MMs01497222

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1cccc(C)c1C)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O/c1-13-6-5-8-16(14(13)2)19-18(21)12-20-11-10-15-7-3-4-9-17(15)20/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)=80.5287 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.19961	SlogP: 4.16324	Reactive groups: 0

Topological Properties
Globularity: 0.111262	Sterimol/B1: 3.13769	Sterimol/B2: 3.86354	Sterimol/B3: 4.65967
Sterimol/B4: 4.88403	Sterimol/L: 15.6206

Surface and Volume Properties
Accessible surface: 529.753	Positive charged surface: 311.245	Negative charged surface: 213.509	Volume: 284.75
Hydrophobic surface: 490.343	Hydrophilic surface: 39.41

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.