MMsINC Database Search


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MMsINC code: MMs01152413

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1n(c(C)c(c1)C(=O)NCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18-23(25(29)27-17-20-10-6-7-14-26-20)16-24(19-9-8-13-22(15-19)30-2)28(18)21-11-4-3-5-12-21/h3-16H,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.178 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.11373	SlogP: 5.05272	Reactive groups: 0

Topological Properties
Globularity: 0.0517694	Sterimol/B1: 1.969	Sterimol/B2: 3.28368	Sterimol/B3: 3.8994
Sterimol/B4: 11.9572	Sterimol/L: 17.4146

Surface and Volume Properties
Accessible surface: 696.214	Positive charged surface: 450.344	Negative charged surface: 245.87	Volume: 397.25
Hydrophobic surface: 624.041	Hydrophilic surface: 72.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.