MMsINC Database Search


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MMsINC code: MMs01770345

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C(C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C22H23N5/c1-15(2)18-8-10-19(11-9-18)26-21-20-12-25-27(22(20)24-14-23-21)13-17-6-4-16(3)5-7-17/h4-12,14-15H,13H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8741 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -6.90673	SlogP: 5.31642	Reactive groups: 0

Topological Properties
Globularity: 0.057923	Sterimol/B1: 2.39331	Sterimol/B2: 2.54874	Sterimol/B3: 5.46036
Sterimol/B4: 7.42339	Sterimol/L: 18.9229

Surface and Volume Properties
Accessible surface: 661.859	Positive charged surface: 451.727	Negative charged surface: 204.144	Volume: 365.25
Hydrophobic surface: 537.963	Hydrophilic surface: 123.896

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.