MMsINC Database Search


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MMsINC code: MMs02684135

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CCC)cc1)C(C)C

InChI:

InChI=1/C14H20N2O2/c1-4-5-13(17)15-11-6-8-12(9-7-11)16-14(18)10(2)3/h6-10H,4-5H2,1-3H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5814 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.92431	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0380684	Sterimol/B1: 3.09878	Sterimol/B2: 3.5236	Sterimol/B3: 3.76274
Sterimol/B4: 3.88316	Sterimol/L: 17.7015

Surface and Volume Properties
Accessible surface: 523.059	Positive charged surface: 358.829	Negative charged surface: 164.229	Volume: 256.875
Hydrophobic surface: 385.667	Hydrophilic surface: 137.392

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