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MMsINC code: MMs01177147

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)CC[NH+]1CCCC1)c1ccncc1

InChI:

InChI=1/C22H26N4O/c1-24-20(16-19-6-2-3-7-21(19)24)17-26(15-14-25-12-4-5-13-25)22(27)18-8-10-23-11-9-18/h2-3,6-11,16H,4-5,12-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1078 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -2.69749	SlogP: 2.52	Reactive groups: 0

Topological Properties
Globularity: 0.13634	Sterimol/B1: 2.61544	Sterimol/B2: 3.22802	Sterimol/B3: 5.07864
Sterimol/B4: 8.12464	Sterimol/L: 15.8107

Surface and Volume Properties
Accessible surface: 632.115	Positive charged surface: 456.478	Negative charged surface: 170.428	Volume: 377
Hydrophobic surface: 554.264	Hydrophilic surface: 77.851

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01177146
COMGENEX-ZINC06668971