MMsINC Database Search


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MMsINC code: MMs01177035

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)CCCC)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0838 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.77808	SlogP: 3.4917	Reactive groups: 0

Topological Properties
Globularity: 0.103123	Sterimol/B1: 2.13026	Sterimol/B2: 3.2767	Sterimol/B3: 3.48501
Sterimol/B4: 7.98788	Sterimol/L: 13.5363

Surface and Volume Properties
Accessible surface: 489.752	Positive charged surface: 325.949	Negative charged surface: 163.803	Volume: 256.875
Hydrophobic surface: 407.999	Hydrophilic surface: 81.753

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.