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MMsINC code: MMs01271854

Type: Ionized
Formula: C₂₃H₂₇N₃O+2

SMILES:

Oc1c2ncccc2c(cc1)C[NH+]1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25N3O/c27-22-11-10-20(21-9-4-12-24-23(21)22)18-26-16-14-25(15-17-26)13-5-8-19-6-2-1-3-7-19/h1-12,27H,13-18H2/p+2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.074 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -3.75459	SlogP: 1.2036	Reactive groups: 0

Topological Properties
Globularity: 0.067231	Sterimol/B1: 3.42475	Sterimol/B2: 4.06578	Sterimol/B3: 4.40039
Sterimol/B4: 6.66622	Sterimol/L: 19.019

Surface and Volume Properties
Accessible surface: 665.896	Positive charged surface: 468.489	Negative charged surface: 193.907	Volume: 381.25
Hydrophobic surface: 557.816	Hydrophilic surface: 108.08

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

MMs01271853
ENAMINE-ZINC02645500