MMsINC Database Search


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MMsINC code: MMs02610211

Type: Neutral
Formula: C₂₃H₂₁N₅

SMILES:

n1c(cc(nc1C)NCc1ccncc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H21N5/c1-16-3-5-19(6-4-16)20-11-21(15-25-14-20)22-12-23(28-17(2)27-22)26-13-18-7-9-24-10-8-18/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2201 kcal/mol

Physical Properties
Molecular Weight: 367.456 g/mol	logS: -4.93485	SlogP: 5.09594	Reactive groups: 0

Topological Properties
Globularity: 0.0204288	Sterimol/B1: 3.61985	Sterimol/B2: 3.62502	Sterimol/B3: 4.97738
Sterimol/B4: 5.98397	Sterimol/L: 21.2044

Surface and Volume Properties
Accessible surface: 681.304	Positive charged surface: 444.671	Negative charged surface: 220.702	Volume: 374.625
Hydrophobic surface: 583.31	Hydrophilic surface: 97.994

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

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Ions/Tautomers related molecules: no related molecules available.