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MMsINC code: MMs01651421

Type: Ionized
Formula: C₂₃H₃₅N₃O₂+2

SMILES:

O(Cc1ccccc1)CC(O)C[NH2+]CCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H33N3O2/c27-23(20-28-19-22-9-5-2-6-10-22)17-24-11-12-25-13-15-26(16-14-25)18-21-7-3-1-4-8-21/h1-10,23-24,27H,11-20H2/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.259 kcal/mol

Physical Properties
Molecular Weight: 385.552 g/mol	logS: -2.72922	SlogP: 0.061	Reactive groups: 0

Topological Properties
Globularity: 0.0307815	Sterimol/B1: 2.32573	Sterimol/B2: 3.41396	Sterimol/B3: 4.37748
Sterimol/B4: 6.6647	Sterimol/L: 24.4072

Surface and Volume Properties
Accessible surface: 766.016	Positive charged surface: 574.798	Negative charged surface: 191.217	Volume: 416.75
Hydrophobic surface: 676.847	Hydrophilic surface: 89.169

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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Parent related molecule:

MMs01651420
ENAMINE-ZINC06051583