MMsINC Database Search


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MMsINC code: MMs01891997

Type: Neutral
Formula: C₂₈H₃₄N₂+2

SMILES:

[N+]1(CCCCC1)(CC#Cc1ccc(cc1)C#CC[N+]1(CCCCC1)CC#C)CC#C

InChI:

InChI=1/C28H34N2/c1-3-19-29(21-7-5-8-22-29)25-11-13-27-15-17-28(18-16-27)14-12-26-30(20-4-2)23-9-6-10-24-30/h1-2,15-18H,5-10,19-26H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.515 kcal/mol

Physical Properties
Molecular Weight: 398.594 g/mol	logS: -6.0691	SlogP: 3.65743	Reactive groups: 0

Topological Properties
Globularity: 0.0641099	Sterimol/B1: 2.46246	Sterimol/B2: 3.88242	Sterimol/B3: 5.79607
Sterimol/B4: 8.18444	Sterimol/L: 20.9048

Surface and Volume Properties
Accessible surface: 749.29	Positive charged surface: 477.434	Negative charged surface: 271.856	Volume: 444.25
Hydrophobic surface: 668.694	Hydrophilic surface: 80.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.