MMsINC Database Search


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MMsINC code: MMs03954552

Type: Ionized
Formula: C₂₃H₃₄N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C23H31N3/c1-24-14-12-22(13-15-24)25-16-18-26(19-17-25)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.769 kcal/mol

Physical Properties
Molecular Weight: 352.546 g/mol	logS: -3.44806	SlogP: -0.668	Reactive groups: 0

Topological Properties
Globularity: 0.0701534	Sterimol/B1: 3.79112	Sterimol/B2: 3.87732	Sterimol/B3: 6.02639
Sterimol/B4: 6.03061	Sterimol/L: 16.5113

Surface and Volume Properties
Accessible surface: 655.433	Positive charged surface: 507.868	Negative charged surface: 147.565	Volume: 390.625
Hydrophobic surface: 584.587	Hydrophilic surface: 70.846

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:

MMs03954551
VITASM-ZINC04670512