MMsINC Database Search


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MMsINC code: MMs01293493

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)NC(=O)c1ccccc1)C

InChI:

InChI=1/C14H18N2O3/c1-10-8-16(9-11(2)19-10)14(18)15-13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,17,18)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2857 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.59945	SlogP: 1.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0271344	Sterimol/B1: 2.78442	Sterimol/B2: 3.05441	Sterimol/B3: 3.18663
Sterimol/B4: 6.13829	Sterimol/L: 15.5233

Surface and Volume Properties
Accessible surface: 505.003	Positive charged surface: 322.273	Negative charged surface: 182.73	Volume: 254.625
Hydrophobic surface: 382.313	Hydrophilic surface: 122.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.