MMsINC Database Search


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MMsINC code: MMs03027784

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O=C1N(CCC[NH+](CC)CC)C(=O)CC12CCCc1c2cc(cc1)C

InChI:

InChI=1/C21H30N2O2/c1-4-22(5-2)12-7-13-23-19(24)15-21(20(23)25)11-6-8-17-10-9-16(3)14-18(17)21/h9-10,14H,4-8,11-13,15H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2598 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -4.0716	SlogP: 1.64279	Reactive groups: 0

Topological Properties
Globularity: 0.109954	Sterimol/B1: 2.2375	Sterimol/B2: 5.35734	Sterimol/B3: 5.42857
Sterimol/B4: 7.11781	Sterimol/L: 16.5567

Surface and Volume Properties
Accessible surface: 647.428	Positive charged surface: 459.472	Negative charged surface: 187.957	Volume: 366.25
Hydrophobic surface: 534.561	Hydrophilic surface: 112.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03027783
PUBCHEM-ZINC03631707