MMsINC Database Search


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MMsINC code: MMs00291790

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=Cc1cc2CCC(N(c2cc1)C)C

InChI:

InChI=1/C12H15NO/c1-9-3-5-11-7-10(8-14)4-6-12(11)13(9)2/h4,6-9H,3,5H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0752 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.03125	SlogP: 2.26997	Reactive groups: 1

Topological Properties
Globularity: 0.0517588	Sterimol/B1: 2.87106	Sterimol/B2: 2.88666	Sterimol/B3: 4.28973
Sterimol/B4: 4.35775	Sterimol/L: 12.502

Surface and Volume Properties
Accessible surface: 391.192	Positive charged surface: 278.337	Negative charged surface: 112.855	Volume: 198.25
Hydrophobic surface: 306.42	Hydrophilic surface: 84.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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.