MMsINC Database Search


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MMsINC code: MMs02379288

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

OC1c2cc(NCC)ccc2-c2c1cccc2

InChI:

InChI=1/C15H15NO/c1-2-16-10-7-8-12-11-5-3-4-6-13(11)15(17)14(12)9-10/h3-9,15-17H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6668 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.82835	SlogP: 3.276	Reactive groups: 0

Topological Properties
Globularity: 0.0152037	Sterimol/B1: 2.58695	Sterimol/B2: 2.72454	Sterimol/B3: 4.29968
Sterimol/B4: 4.30477	Sterimol/L: 15.4877

Surface and Volume Properties
Accessible surface: 458.193	Positive charged surface: 280.97	Negative charged surface: 165.571	Volume: 232.5
Hydrophobic surface: 370.988	Hydrophilic surface: 87.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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.