MMsINC Database Search


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MMsINC code: MMs00402478

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C(C)c1nc2c(n1CC=C)cccc2)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-3-13-20-17-12-8-7-11-16(17)19-18(20)14(2)21-15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6011 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.17213	SlogP: 4.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0878609	Sterimol/B1: 2.10881	Sterimol/B2: 5.26411	Sterimol/B3: 5.39232
Sterimol/B4: 5.4776	Sterimol/L: 15.5014

Surface and Volume Properties
Accessible surface: 537.071	Positive charged surface: 302.219	Negative charged surface: 234.852	Volume: 290
Hydrophobic surface: 438.536	Hydrophilic surface: 98.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.