MMsINC Database Search


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MMsINC code: MMs02792555

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OCc1ccc(cc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C15H17NO/c1-2-16-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-10,16-17H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6574 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.70595	SlogP: 3.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0117376	Sterimol/B1: 2.42112	Sterimol/B2: 2.86052	Sterimol/B3: 3.45984
Sterimol/B4: 4.30184	Sterimol/L: 17.0743

Surface and Volume Properties
Accessible surface: 485.249	Positive charged surface: 300.401	Negative charged surface: 172.881	Volume: 242.375
Hydrophobic surface: 377.652	Hydrophilic surface: 107.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.