MMsINC Database Search


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MMsINC code: MMs02212989

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1NC2(CCCC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-13-12(10-11-6-2-1-3-7-11)16-14(19)15(17-13)8-4-5-9-15/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9618 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.86981	SlogP: 1.15647	Reactive groups: 0

Topological Properties
Globularity: 0.0870693	Sterimol/B1: 3.28974	Sterimol/B2: 3.30361	Sterimol/B3: 3.58386
Sterimol/B4: 6.04549	Sterimol/L: 14.2816

Surface and Volume Properties
Accessible surface: 470.927	Positive charged surface: 287.909	Negative charged surface: 183.018	Volume: 254.125
Hydrophobic surface: 368.333	Hydrophilic surface: 102.594

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