MMsINC Database Search


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MMsINC code: MMs02839597

Type: Ionized
Formula: C₂₁H₂₇N₂+

SMILES:

[NH+]1(CC(CCC1)Cn1c2c(c3c1cccc3)cccc2)CCC

InChI:

InChI=1/C21H26N2/c1-2-13-22-14-7-8-17(15-22)16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17H,2,7-8,13-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9223 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -4.44666	SlogP: 3.7658	Reactive groups: 0

Topological Properties
Globularity: 0.0703055	Sterimol/B1: 3.3761	Sterimol/B2: 3.9951	Sterimol/B3: 5.38979
Sterimol/B4: 6.26477	Sterimol/L: 16.4973

Surface and Volume Properties
Accessible surface: 586.869	Positive charged surface: 404.435	Negative charged surface: 171.835	Volume: 338.5
Hydrophobic surface: 545.785	Hydrophilic surface: 41.084

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

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:

MMs02839596
PUBCHEM-ZINC01996690