MMsINC Database Search


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MMsINC code: MMs00962124

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1)C

InChI:

InChI=1/C19H22N4O2/c1-25-13-12-20-18(24)10-9-17-22-16-8-5-11-21-19(16)23(17)14-15-6-3-2-4-7-15/h2-8,11H,9-10,12-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4235 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.50939	SlogP: 2.44117	Reactive groups: 0

Topological Properties
Globularity: 0.0853588	Sterimol/B1: 2.54316	Sterimol/B2: 5.561	Sterimol/B3: 5.80937
Sterimol/B4: 6.53454	Sterimol/L: 16.5874

Surface and Volume Properties
Accessible surface: 630.063	Positive charged surface: 457.485	Negative charged surface: 172.578	Volume: 337.125
Hydrophobic surface: 542.798	Hydrophilic surface: 87.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.