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MMsINC code: MMs01654842

Type: Neutral
Formula: C₂₂H₃₈N₂O₃+2

SMILES:

O(CC(O)C[NH2+]CC1([NH+](C)C)CCCCC1)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C22H36N2O3/c1-18(25)7-8-19-9-11-21(12-10-19)27-16-20(26)15-23-17-22(24(2)3)13-5-4-6-14-22/h9-12,20,23,26H,4-8,13-17H2,1-3H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.729 kcal/mol

Physical Properties
Molecular Weight: 378.557 g/mol	logS: -2.57557	SlogP: 0.35867	Reactive groups: 1

Topological Properties
Globularity: 0.0440135	Sterimol/B1: 2.93854	Sterimol/B2: 3.08103	Sterimol/B3: 5.1255
Sterimol/B4: 6.17076	Sterimol/L: 22.2243

Surface and Volume Properties
Accessible surface: 720.522	Positive charged surface: 565.117	Negative charged surface: 155.405	Volume: 410.25
Hydrophobic surface: 596.45	Hydrophilic surface: 124.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01654843
ENAMINE-ZINC06085829