MMsINC Database Search


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MMsINC code: MMs01723229

Type: Ionized
Formula: C₂₁H₄₀N₃O+

SMILES:

O=C(N(C1CCCCC1)C1CCCCC1)CNCC1[NH+](CCC1)CC

InChI:

InChI=1/C21H39N3O/c1-2-23-15-9-14-20(23)16-22-17-21(25)24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h18-20,22H,2-17H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3255 kcal/mol

Physical Properties
Molecular Weight: 350.571 g/mol	logS: -3.11943	SlogP: 2.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0777947	Sterimol/B1: 3.25939	Sterimol/B2: 4.41894	Sterimol/B3: 5.50131
Sterimol/B4: 6.9912	Sterimol/L: 16.395

Surface and Volume Properties
Accessible surface: 679.296	Positive charged surface: 560.954	Negative charged surface: 118.342	Volume: 389.125
Hydrophobic surface: 610.256	Hydrophilic surface: 69.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01723228
ENAMINE-ZINC07155838