MMsINC Database Search


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MMsINC code: MMs02101839

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C1N(c2c(cccc2C)C(=C1)C)Cc1ccccc1

InChI:

InChI=1/C18H17NO/c1-13-7-6-10-16-14(2)11-17(20)19(18(13)16)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.402 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.36797	SlogP: 4.21152	Reactive groups: 0

Topological Properties
Globularity: 0.152117	Sterimol/B1: 2.46561	Sterimol/B2: 2.97489	Sterimol/B3: 4.56054
Sterimol/B4: 7.60796	Sterimol/L: 12.5064

Surface and Volume Properties
Accessible surface: 475.971	Positive charged surface: 272.296	Negative charged surface: 203.675	Volume: 268.5
Hydrophobic surface: 441.369	Hydrophilic surface: 34.602

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.