MMsINC Database Search


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MMsINC code: MMs02471017

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N)CC1CCCc2c1cccc2

InChI:

InChI=1/C12H15NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6,8H2,(H2,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9739 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.98271	SlogP: 1.98187	Reactive groups: 0

Topological Properties
Globularity: 0.0782176	Sterimol/B1: 2.72511	Sterimol/B2: 3.13778	Sterimol/B3: 3.34195
Sterimol/B4: 6.49318	Sterimol/L: 12.0242

Surface and Volume Properties
Accessible surface: 388.488	Positive charged surface: 264.257	Negative charged surface: 124.231	Volume: 195.25
Hydrophobic surface: 288.27	Hydrophilic surface: 100.218

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.