MMsINC Database Search


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MMsINC code: MMs00667339

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(N(CC)CC)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C23H24N2O2/c1-3-25(4-2)23(27)18-12-14-20(15-13-18)24-22(26)16-19-10-7-9-17-8-5-6-11-21(17)19/h5-15H,3-4,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.647 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.98878	SlogP: 4.50297	Reactive groups: 0

Topological Properties
Globularity: 0.103832	Sterimol/B1: 2.12553	Sterimol/B2: 4.85481	Sterimol/B3: 5.05678
Sterimol/B4: 6.74392	Sterimol/L: 17.4045

Surface and Volume Properties
Accessible surface: 640.774	Positive charged surface: 396.685	Negative charged surface: 236.406	Volume: 366.125
Hydrophobic surface: 539.236	Hydrophilic surface: 101.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.