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MMsINC code: MMs01131676

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCC)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H27N3O/c1-5-6-13-23-17(4)21-24-20-10-8-7-9-19(20)22(26)25(21)18-12-11-15(2)16(3)14-18/h7-12,14,17,23H,5-6,13H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8583 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.97112	SlogP: 3.74584	Reactive groups: 0

Topological Properties
Globularity: 0.108777	Sterimol/B1: 2.6469	Sterimol/B2: 2.71322	Sterimol/B3: 5.34124
Sterimol/B4: 10.3837	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 656.265	Positive charged surface: 440.787	Negative charged surface: 215.478	Volume: 372.75
Hydrophobic surface: 567.47	Hydrophilic surface: 88.795

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

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Parent related molecule:

MMs01131675
COMGENEX-ZINC04346429