MMsINC Database Search


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MMsINC code: MMs01319665

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(NNC=1CCCCC=1)c1ccc(NNC=2CCCCC=2)cc1

InChI:

InChI=1/C19H26N4O/c24-19(23-22-17-9-5-2-6-10-17)15-11-13-18(14-12-15)21-20-16-7-3-1-4-8-16/h7,9,11-14,20-22H,1-6,8,10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3107 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.94256	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0104007	Sterimol/B1: 2.50005	Sterimol/B2: 3.00303	Sterimol/B3: 3.02695
Sterimol/B4: 7.3515	Sterimol/L: 20.6034

Surface and Volume Properties
Accessible surface: 633.013	Positive charged surface: 420.117	Negative charged surface: 212.895	Volume: 333.125
Hydrophobic surface: 525.484	Hydrophilic surface: 107.529

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