MMsINC Database Search


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MMsINC code: MMs00480778

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1Nc2c(cccc2)C1CC(C)C

InChI:

InChI=1/C12H15NO/c1-8(2)7-10-9-5-3-4-6-11(9)13-12(10)14/h3-6,8,10H,7H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8312 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.51827	SlogP: 2.7684	Reactive groups: 0

Topological Properties
Globularity: 0.114106	Sterimol/B1: 2.44253	Sterimol/B2: 3.78072	Sterimol/B3: 4.64977
Sterimol/B4: 4.70426	Sterimol/L: 12.4747

Surface and Volume Properties
Accessible surface: 401.23	Positive charged surface: 254.705	Negative charged surface: 146.525	Volume: 197.875
Hydrophobic surface: 293.066	Hydrophilic surface: 108.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.