MMsINC Database Search


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MMsINC code: MMs00644395

Type: Tautomer
Formula: C₂₀H₃₆N₃+3

SMILES:

[NH2+](C1CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)CCC

InChI:

InChI=1/C20H33N3/c1-2-12-22-13-8-19(9-14-22)21-20-10-15-23(16-11-20)17-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2063 kcal/mol

Physical Properties
Molecular Weight: 318.529 g/mol	logS: -2.48173	SlogP: -0.479	Reactive groups: 0

Topological Properties
Globularity: 0.0547168	Sterimol/B1: 3.65494	Sterimol/B2: 3.68891	Sterimol/B3: 3.97477
Sterimol/B4: 5.59201	Sterimol/L: 20.2116

Surface and Volume Properties
Accessible surface: 646.205	Positive charged surface: 522.594	Negative charged surface: 123.612	Volume: 363.5
Hydrophobic surface: 567.463	Hydrophilic surface: 78.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs00644394
CHEMBRIDGE-ZINC00761399