MMsINC Database Search


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MMsINC code: MMs00915615

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCC(=O)NC(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14(12-15-8-4-2-5-9-15)20-17(21)13-19-18(22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7579 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.86016	SlogP: 2.16377	Reactive groups: 0

Topological Properties
Globularity: 0.091607	Sterimol/B1: 1.969	Sterimol/B2: 3.80561	Sterimol/B3: 4.17715
Sterimol/B4: 8.7546	Sterimol/L: 15.9624

Surface and Volume Properties
Accessible surface: 577.994	Positive charged surface: 338.59	Negative charged surface: 239.404	Volume: 303.625
Hydrophobic surface: 476.365	Hydrophilic surface: 101.629

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.