MMsINC Database Search


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MMsINC code: MMs00777609

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(N(CCC#N)CCC#N)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C18H22N4O2/c1-2-3-6-17(23)21-16-9-7-15(8-10-16)18(24)22(13-4-11-19)14-5-12-20/h7-10H,2-6,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.946 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.38526	SlogP: 3.08487	Reactive groups: 0

Topological Properties
Globularity: 0.0384069	Sterimol/B1: 2.71159	Sterimol/B2: 3.53565	Sterimol/B3: 4.31455
Sterimol/B4: 7.03427	Sterimol/L: 20.4915

Surface and Volume Properties
Accessible surface: 624.304	Positive charged surface: 402.974	Negative charged surface: 221.329	Volume: 329.625
Hydrophobic surface: 375.632	Hydrophilic surface: 248.672

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.