MMsINC Database Search


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MMsINC code: MMs03431642

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O=C1N=C(NC(Cc2ccccc2)=C1C)NCCCCNC(OC)=O

InChI:

InChI=1/C18H24N4O3/c1-13-15(12-14-8-4-3-5-9-14)21-17(22-16(13)23)19-10-6-7-11-20-18(24)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,24)(H2,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1341 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -3.30587	SlogP: 1.71467	Reactive groups: 0

Topological Properties
Globularity: 0.0306846	Sterimol/B1: 2.59873	Sterimol/B2: 3.08554	Sterimol/B3: 4.13809
Sterimol/B4: 8.14679	Sterimol/L: 21.165

Surface and Volume Properties
Accessible surface: 653.095	Positive charged surface: 463.306	Negative charged surface: 189.789	Volume: 338.5
Hydrophobic surface: 481.549	Hydrophilic surface: 171.546

Pharmacophoric Properties
Hydrogen bond donors: 3	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.