MMsINC Database Search


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MMsINC code: MMs02402751

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

O=C1NC(=NC(C)=C1CCCN(C(=O)c1ccccc1)CCCC)N

InChI:

InChI=1/C19H26N4O2/c1-3-4-12-23(18(25)15-9-6-5-7-10-15)13-8-11-16-14(2)21-19(20)22-17(16)24/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H3,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.169 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -3.89193	SlogP: 2.4276	Reactive groups: 0

Topological Properties
Globularity: 0.0899883	Sterimol/B1: 2.19222	Sterimol/B2: 3.94607	Sterimol/B3: 4.01558
Sterimol/B4: 9.78709	Sterimol/L: 16.4497

Surface and Volume Properties
Accessible surface: 633.883	Positive charged surface: 419.589	Negative charged surface: 214.294	Volume: 344.875
Hydrophobic surface: 426.356	Hydrophilic surface: 207.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.