MMsINC Database Search


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MMsINC code: MMs03571231

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O(C)c1ccccc1Cn1c2nc(C)c(N)cc2nc1CCCC

InChI:

InChI=1/C19H24N4O/c1-4-5-10-18-22-16-11-15(20)13(2)21-19(16)23(18)12-14-8-6-7-9-17(14)24-3/h6-9,11H,4-5,10,12,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4414 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.75456	SlogP: 3.98779	Reactive groups: 0

Topological Properties
Globularity: 0.094849	Sterimol/B1: 2.42024	Sterimol/B2: 4.23722	Sterimol/B3: 4.98276
Sterimol/B4: 6.61723	Sterimol/L: 14.814

Surface and Volume Properties
Accessible surface: 558.638	Positive charged surface: 402.588	Negative charged surface: 156.05	Volume: 327.75
Hydrophobic surface: 445.272	Hydrophilic surface: 113.366

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.