MMsINC Database Search


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MMsINC code: MMs01133203

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(NCc1ccccc1)c1cc(NC(=O)c2ccccc2)ccc1N(C)C

InChI:

InChI=1/C23H23N3O2/c1-26(2)21-14-13-19(25-22(27)18-11-7-4-8-12-18)15-20(21)23(28)24-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.28 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.19631	SlogP: 4.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0689718	Sterimol/B1: 2.26071	Sterimol/B2: 2.62044	Sterimol/B3: 4.75671
Sterimol/B4: 12.0285	Sterimol/L: 15.971

Surface and Volume Properties
Accessible surface: 687.745	Positive charged surface: 441.31	Negative charged surface: 246.435	Volume: 373.125
Hydrophobic surface: 614.941	Hydrophilic surface: 72.804

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.