MMsINC Database Search


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MMsINC code: MMs00059697

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C15H21NO/c1-11-4-6-14(7-5-11)15(17)16-9-12(2)8-13(3)10-16/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4886 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.05663	SlogP: 3.11312	Reactive groups: 0

Topological Properties
Globularity: 0.130109	Sterimol/B1: 3.12243	Sterimol/B2: 4.04815	Sterimol/B3: 4.1656
Sterimol/B4: 4.95646	Sterimol/L: 13.1866

Surface and Volume Properties
Accessible surface: 473.4	Positive charged surface: 321.592	Negative charged surface: 151.808	Volume: 250.625
Hydrophobic surface: 405.136	Hydrophilic surface: 68.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.