MMsINC Database Search


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MMsINC code: MMs00953156

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H25N3O/c1-17-22(19-9-5-6-10-20(19)23-17)21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,23H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.741 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.98121	SlogP: 2.32612	Reactive groups: 0

Topological Properties
Globularity: 0.0801392	Sterimol/B1: 2.51014	Sterimol/B2: 2.55554	Sterimol/B3: 5.77257
Sterimol/B4: 6.66431	Sterimol/L: 18.7536

Surface and Volume Properties
Accessible surface: 638.695	Positive charged surface: 419.84	Negative charged surface: 214.01	Volume: 364.75
Hydrophobic surface: 565.562	Hydrophilic surface: 73.133

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

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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Parent related molecule:

MMs00953155
CHEMDIV-ZINC04777084