MMsINC Database Search


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MMsINC code: MMs00123632

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O/c1-2-6-15(7-3-1)14-20-18-16-8-4-5-9-17(16)21-19(22-18)23-10-12-24-13-11-23/h1-9H,10-14H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5436 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.83067	SlogP: 3.3449	Reactive groups: 0

Topological Properties
Globularity: 0.062161	Sterimol/B1: 3.60197	Sterimol/B2: 3.69819	Sterimol/B3: 4.13266
Sterimol/B4: 8.3575	Sterimol/L: 16.5779

Surface and Volume Properties
Accessible surface: 587.833	Positive charged surface: 400.16	Negative charged surface: 182.548	Volume: 315.125
Hydrophobic surface: 521.94	Hydrophilic surface: 65.893

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.