MMsINC Database Search


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MMsINC code: MMs01306894

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H23NO/c1-11-5-12(2)8-15(7-11)16(18)17-9-13(3)6-14(4)10-17/h5,7-8,13-14H,6,9-10H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3375 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.53055	SlogP: 3.42154	Reactive groups: 0

Topological Properties
Globularity: 0.123048	Sterimol/B1: 2.21811	Sterimol/B2: 2.39809	Sterimol/B3: 4.98846
Sterimol/B4: 6.60763	Sterimol/L: 13.6542

Surface and Volume Properties
Accessible surface: 504.399	Positive charged surface: 344.865	Negative charged surface: 159.534	Volume: 266.25
Hydrophobic surface: 428.584	Hydrophilic surface: 75.815

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.