MMsINC Database Search


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MMsINC code: MMs03211096

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

Oc1c2ncccc2ccc1CC(CCCC)CC

InChI:

InChI=1/C17H23NO/c1-3-5-7-13(4-2)12-15-10-9-14-8-6-11-18-16(14)17(15)19/h6,8-11,13,19H,3-5,7,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4431 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -5.37848	SlogP: 4.69927	Reactive groups: 0

Topological Properties
Globularity: 0.142597	Sterimol/B1: 2.49247	Sterimol/B2: 3.00847	Sterimol/B3: 5.03045
Sterimol/B4: 8.40728	Sterimol/L: 14.1445

Surface and Volume Properties
Accessible surface: 526.511	Positive charged surface: 373.65	Negative charged surface: 148.115	Volume: 281.75
Hydrophobic surface: 429.317	Hydrophilic surface: 97.194

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