MMsINC Database Search


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MMsINC code: MMs00175124

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C)C(C)C

InChI:

InChI=1/C15H20N2O2/c1-10(2)17-9-12(8-14(17)18)15(19)16-13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3,(H,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8779 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.56913	SlogP: 2.19042	Reactive groups: 0

Topological Properties
Globularity: 0.0513736	Sterimol/B1: 3.1579	Sterimol/B2: 3.44128	Sterimol/B3: 3.81237
Sterimol/B4: 5.65484	Sterimol/L: 15.8234

Surface and Volume Properties
Accessible surface: 519.078	Positive charged surface: 339.626	Negative charged surface: 179.452	Volume: 267.25
Hydrophobic surface: 418.869	Hydrophilic surface: 100.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.