MMsINC Database Search


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MMsINC code: MMs02259843

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(C(N)CCC(N)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1742 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.5753	SlogP: 2.187	Reactive groups: 0

Topological Properties
Globularity: 0.0664419	Sterimol/B1: 2.45245	Sterimol/B2: 3.36421	Sterimol/B3: 4.19457
Sterimol/B4: 7.27891	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 555.164	Positive charged surface: 307.135	Negative charged surface: 248.03	Volume: 299.25
Hydrophobic surface: 391.214	Hydrophilic surface: 163.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02259844
NCID-ZINC01608371