MMsINC Database Search


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MMsINC code: MMs02316814

Type: Tautomer
Formula: C₂₁H₃₆N₄+2

SMILES:

[NH+](CCCC([NH2+]CCCNc1c2ncccc2ccc1)C)(CC)CC

InChI:

InChI=1/C21H34N4/c1-4-25(5-2)17-8-10-18(3)22-15-9-16-23-20-13-6-11-19-12-7-14-24-21(19)20/h6-7,11-14,18,22-23H,4-5,8-10,15-17H2,1-3H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8082 kcal/mol

Physical Properties
Molecular Weight: 344.547 g/mol	logS: -2.97287	SlogP: 1.6936	Reactive groups: 0

Topological Properties
Globularity: 0.0416642	Sterimol/B1: 2.16619	Sterimol/B2: 3.19754	Sterimol/B3: 4.93791
Sterimol/B4: 9.04525	Sterimol/L: 19.735

Surface and Volume Properties
Accessible surface: 720.982	Positive charged surface: 553.85	Negative charged surface: 161.45	Volume: 391.75
Hydrophobic surface: 591.532	Hydrophilic surface: 129.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02316813
NCID-ZINC01683240