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MMsINC code: MMs01125907

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(NCC[NH+](C)C)C

InChI:

InChI=1/C22H28N4O/c1-15-10-11-20(16(2)14-15)26-21(17(3)23-12-13-25(4)5)24-19-9-7-6-8-18(19)22(26)27/h6-11,14,17,23H,12-13H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.252 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -4.51136	SlogP: 2.11644	Reactive groups: 0

Topological Properties
Globularity: 0.134958	Sterimol/B1: 2.31963	Sterimol/B2: 3.18708	Sterimol/B3: 4.97863
Sterimol/B4: 11.4435	Sterimol/L: 16.4701

Surface and Volume Properties
Accessible surface: 667.851	Positive charged surface: 484.827	Negative charged surface: 183.024	Volume: 386.125
Hydrophobic surface: 555.314	Hydrophilic surface: 112.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01125906
COMGENEX-ZINC00736950