MMsINC Database Search


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MMsINC code: MMs03233214

Type: Neutral
Formula: C₂₄H₂₁N₅

SMILES:

n1c2c(n(CC)c1\C=N\c1nc3c(n1Cc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C24H21N5/c1-2-28-21-14-8-6-12-19(21)26-23(28)16-25-24-27-20-13-7-9-15-22(20)29(24)17-18-10-4-3-5-11-18/h3-16H,2,17H2,1H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3509 kcal/mol

Physical Properties
Molecular Weight: 379.467 g/mol	logS: -6.46571	SlogP: 5.7376	Reactive groups: 0

Topological Properties
Globularity: 0.0508604	Sterimol/B1: 2.57957	Sterimol/B2: 3.63045	Sterimol/B3: 3.72402
Sterimol/B4: 9.39696	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 668.719	Positive charged surface: 399.167	Negative charged surface: 269.552	Volume: 383.75
Hydrophobic surface: 578.581	Hydrophilic surface: 90.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.