MMsINC Database Search


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MMsINC code: MMs00687201

Type: Tautomer
Formula: C₂₄H₃₆N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H33N3/c1-21-7-5-6-10-23(21)20-26-15-17-27(18-16-26)24-11-13-25(14-12-24)19-22-8-3-2-4-9-22/h2-10,24H,11-20H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.646 kcal/mol

Physical Properties
Molecular Weight: 366.573 g/mol	logS: -3.92198	SlogP: 0.05872	Reactive groups: 0

Topological Properties
Globularity: 0.0955113	Sterimol/B1: 2.04228	Sterimol/B2: 4.45435	Sterimol/B3: 5.67059
Sterimol/B4: 6.72198	Sterimol/L: 17.6509

Surface and Volume Properties
Accessible surface: 688.352	Positive charged surface: 510.724	Negative charged surface: 177.627	Volume: 411.875
Hydrophobic surface: 639.018	Hydrophilic surface: 49.334

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

search links for this molecule:

Parent related molecule:

MMs00687200
CHEMBRIDGE-ZINC01203457