MMsINC Database Search


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MMsINC code: MMs02323584

Type: Neutral
Formula: C₁₅H₂₅NO

SMILES:

OC(Cc1ncc(cc1)CC)(CCC)CCC

InChI:

InChI=1/C15H25NO/c1-4-9-15(17,10-5-2)11-14-8-7-13(6-3)12-16-14/h7-8,12,17H,4-6,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0782 kcal/mol

Physical Properties
Molecular Weight: 235.371 g/mol	logS: -2.87624	SlogP: 3.51774	Reactive groups: 0

Topological Properties
Globularity: 0.0942088	Sterimol/B1: 2.51614	Sterimol/B2: 3.57599	Sterimol/B3: 3.90516
Sterimol/B4: 8.11456	Sterimol/L: 15.148

Surface and Volume Properties
Accessible surface: 507.514	Positive charged surface: 377.046	Negative charged surface: 130.468	Volume: 267
Hydrophobic surface: 414.233	Hydrophilic surface: 93.281

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.