MMsINC Database Search


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MMsINC code: MMs00663588

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CCCCC1CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23NO/c1-2-19-10-6-7-15-21(19)20(22)18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.368 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.13453	SlogP: 4.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0500506	Sterimol/B1: 2.37168	Sterimol/B2: 2.5435	Sterimol/B3: 4.1705
Sterimol/B4: 6.37876	Sterimol/L: 17.1005

Surface and Volume Properties
Accessible surface: 546.776	Positive charged surface: 341.133	Negative charged surface: 195.174	Volume: 309.75
Hydrophobic surface: 504.896	Hydrophilic surface: 41.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.