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MMsINC code: MMs01025614

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H23N5O2/c29-21(26-14-12-25(13-15-26)16-18-6-2-1-3-7-18)17-28-22-19(8-4-10-24-22)27-11-5-9-20(27)23(28)30/h1-11H,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.56 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -2.85172	SlogP: 2.4433	Reactive groups: 0

Topological Properties
Globularity: 0.0734392	Sterimol/B1: 2.85943	Sterimol/B2: 5.1214	Sterimol/B3: 5.87602
Sterimol/B4: 6.32694	Sterimol/L: 18.7255

Surface and Volume Properties
Accessible surface: 670.935	Positive charged surface: 428.214	Negative charged surface: 242.72	Volume: 383.375
Hydrophobic surface: 569.921	Hydrophilic surface: 101.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01025615
CHEMDIV-ZINC06797130