MMsINC Database Search


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MMsINC code: MMs03256210

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

Oc1c2ncccc2ccc1CCCCCC

InChI:

InChI=1/C15H19NO/c1-2-3-4-5-7-13-10-9-12-8-6-11-16-14(12)15(13)17/h6,8-11,17H,2-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0675 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -4.34804	SlogP: 4.06317	Reactive groups: 0

Topological Properties
Globularity: 0.0605045	Sterimol/B1: 2.28164	Sterimol/B2: 3.70942	Sterimol/B3: 4.58559
Sterimol/B4: 4.68437	Sterimol/L: 16.7638

Surface and Volume Properties
Accessible surface: 492.82	Positive charged surface: 351.8	Negative charged surface: 135.653	Volume: 246
Hydrophobic surface: 414.855	Hydrophilic surface: 77.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.