MMsINC Database Search


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MMsINC code: MMs02248012

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(CNCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c25-23(26-18-20-12-6-2-7-13-20)22(21-14-8-3-9-15-21)17-24-16-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5254 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.00538	SlogP: 4.8362	Reactive groups: 0

Topological Properties
Globularity: 0.0767115	Sterimol/B1: 2.62524	Sterimol/B2: 4.00497	Sterimol/B3: 4.78796
Sterimol/B4: 6.3436	Sterimol/L: 19.05

Surface and Volume Properties
Accessible surface: 672.215	Positive charged surface: 399.04	Negative charged surface: 273.175	Volume: 358.75
Hydrophobic surface: 629.345	Hydrophilic surface: 42.87

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

MMs02248013
NCID-ZINC01593626