MMsINC Database Search


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MMsINC code: MMs02041179

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CC)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8131 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.44747	SlogP: 4.42989	Reactive groups: 0

Topological Properties
Globularity: 0.0147044	Sterimol/B1: 2.28929	Sterimol/B2: 3.24159	Sterimol/B3: 3.66374
Sterimol/B4: 5.30196	Sterimol/L: 20.4583

Surface and Volume Properties
Accessible surface: 611.708	Positive charged surface: 396.513	Negative charged surface: 210.608	Volume: 328.875
Hydrophobic surface: 517.284	Hydrophilic surface: 94.424

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.