MMsINC Database Search


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MMsINC code: MMs02809301

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=Cc1c2c(n(c1)C(C)C)c(ccc2)CC

InChI:

InChI=1/C14H17NO/c1-4-11-6-5-7-13-12(9-16)8-15(10(2)3)14(11)13/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9091 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.90501	SlogP: 3.69257	Reactive groups: 1

Topological Properties
Globularity: 0.124355	Sterimol/B1: 3.20562	Sterimol/B2: 3.57347	Sterimol/B3: 3.64577
Sterimol/B4: 7.09112	Sterimol/L: 10.711

Surface and Volume Properties
Accessible surface: 437.436	Positive charged surface: 264.47	Negative charged surface: 167.556	Volume: 228.75
Hydrophobic surface: 304.601	Hydrophilic surface: 132.835

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.