MMsINC Database Search


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MMsINC code: MMs02329029

Type: Ionized
Formula: C₂₁H₃₀N₃+

SMILES:

[NH3+]C1(CN(CN(C1)Cc1ccccc1)Cc1ccccc1)CCC

InChI:

InChI=1/C21H29N3/c1-2-13-21(22)16-23(14-19-9-5-3-6-10-19)18-24(17-21)15-20-11-7-4-8-12-20/h3-12H,2,13-18,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3322 kcal/mol

Physical Properties
Molecular Weight: 324.492 g/mol	logS: -3.48763	SlogP: 3.2755	Reactive groups: 0

Topological Properties
Globularity: 0.140058	Sterimol/B1: 3.9526	Sterimol/B2: 3.9727	Sterimol/B3: 5.08758
Sterimol/B4: 5.21723	Sterimol/L: 15.6263

Surface and Volume Properties
Accessible surface: 611.164	Positive charged surface: 446.621	Negative charged surface: 164.543	Volume: 359.375
Hydrophobic surface: 543.763	Hydrophilic surface: 67.401

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

MMs02329026
NCID-ZINC01698728