MMsINC Database Search


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MMsINC code: MMs02387121

Type: Neutral
Formula: C₁₈H₂₈N₄O₂

SMILES:

O=C(NCCCCCCNC(=O)N1CCCCC1)c1cccnc1

InChI:

InChI=1/C18H28N4O2/c23-17(16-9-8-10-19-15-16)20-11-4-1-2-5-12-21-18(24)22-13-6-3-7-14-22/h8-10,15H,1-7,11-14H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9264 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -1.7419	SlogP: 2.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0115043	Sterimol/B1: 2.96206	Sterimol/B2: 3.09245	Sterimol/B3: 3.7564
Sterimol/B4: 4.30863	Sterimol/L: 22.9194

Surface and Volume Properties
Accessible surface: 669.75	Positive charged surface: 522.977	Negative charged surface: 146.773	Volume: 343.75
Hydrophobic surface: 569.357	Hydrophilic surface: 100.393

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.