MMsINC Database Search


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MMsINC code: MMs01176959

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)CC(C)C)C1CC1

InChI:

InChI=1/C15H21NO/c1-12(2)10-16(15(17)14-8-9-14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2506 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.46463	SlogP: 3.3476	Reactive groups: 0

Topological Properties
Globularity: 0.155631	Sterimol/B1: 2.26327	Sterimol/B2: 2.31996	Sterimol/B3: 4.56019
Sterimol/B4: 7.80994	Sterimol/L: 12.4911

Surface and Volume Properties
Accessible surface: 474.749	Positive charged surface: 301.989	Negative charged surface: 172.76	Volume: 257.625
Hydrophobic surface: 380.61	Hydrophilic surface: 94.139

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.