MMsINC Database Search


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MMsINC code: MMs02329027

Type: Tautomer
Formula: C₂₁H₃₂N₃+3

SMILES:

[NH3+]C1(C[NH+](C[NH+](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+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.661 kcal/mol

Physical Properties
Molecular Weight: 326.508 g/mol	logS: -3.43885	SlogP: 0.4413	Reactive groups: 0

Topological Properties
Globularity: 0.342542	Sterimol/B1: 2.34746	Sterimol/B2: 5.11485	Sterimol/B3: 6.4654
Sterimol/B4: 6.48402	Sterimol/L: 13.8188

Surface and Volume Properties
Accessible surface: 604.125	Positive charged surface: 439.102	Negative charged surface: 165.022	Volume: 370
Hydrophobic surface: 503.081	Hydrophilic surface: 101.044

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:

MMs02329026
NCID-ZINC01698728