MMsINC Database Search


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MMsINC code: MMs02697759

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CCC(CC1)C)c1ccc(cc1C)C

InChI:

InChI=1/C15H21NO/c1-11-6-8-16(9-7-11)15(17)14-5-4-12(2)10-13(14)3/h4-5,10-11H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3183 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.64223	SlogP: 3.17554	Reactive groups: 0

Topological Properties
Globularity: 0.128557	Sterimol/B1: 2.57311	Sterimol/B2: 3.11223	Sterimol/B3: 4.28241
Sterimol/B4: 5.74917	Sterimol/L: 14.3538

Surface and Volume Properties
Accessible surface: 474.27	Positive charged surface: 331.138	Negative charged surface: 143.132	Volume: 249.75
Hydrophobic surface: 428.109	Hydrophilic surface: 46.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.