MMsINC Database Search


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MMsINC code: MMs03070891

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OC(=O)C1N(CCCC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C15H22N2O2/c1-16(2)13-8-6-12(7-9-13)11-17-10-4-3-5-14(17)15(18)19/h6-9,14H,3-5,10-11H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9343 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.93373	SlogP: 2.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0849048	Sterimol/B1: 3.43393	Sterimol/B2: 3.44247	Sterimol/B3: 3.56764
Sterimol/B4: 6.24804	Sterimol/L: 14.2705

Surface and Volume Properties
Accessible surface: 504.899	Positive charged surface: 391.471	Negative charged surface: 113.428	Volume: 269.875
Hydrophobic surface: 421.984	Hydrophilic surface: 82.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.