MMsINC Database Search


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MMsINC code: MMs02343831

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(nc2n(ncc2c1Nc1cc(ccc1)C)-c1ccccc1)CC

InChI:

InChI=1/C20H19N5/c1-3-18-23-19(22-15-9-7-8-14(2)12-15)17-13-21-25(20(17)24-18)16-10-5-4-6-11-16/h4-13H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9504 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.65239	SlogP: 4.42989	Reactive groups: 0

Topological Properties
Globularity: 0.0444962	Sterimol/B1: 2.00132	Sterimol/B2: 2.56983	Sterimol/B3: 4.81289
Sterimol/B4: 8.29443	Sterimol/L: 18.1334

Surface and Volume Properties
Accessible surface: 613.335	Positive charged surface: 382.132	Negative charged surface: 224.663	Volume: 330
Hydrophobic surface: 548.699	Hydrophilic surface: 64.636

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.