MMsINC Database Search


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MMsINC code: MMs00113708

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(CC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-3-17(2)22-13-15-23(16-14-22)21(24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.325 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.72993	SlogP: 2.4928	Reactive groups: 0

Topological Properties
Globularity: 0.0681963	Sterimol/B1: 2.64466	Sterimol/B2: 2.77792	Sterimol/B3: 5.19173
Sterimol/B4: 7.2786	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 622.556	Positive charged surface: 419.926	Negative charged surface: 198.272	Volume: 350.5
Hydrophobic surface: 540.321	Hydrophilic surface: 82.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00113707
ASINEX-ZINC00300517