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MMsINC code: MMs03079561

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1=Nc2c(C1)cc(cc2)C(=[NH2+])N

InChI:

InChI=1/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H3,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6706 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.29099	SlogP: 1.26084	Reactive groups: 0

Topological Properties
Globularity: 0.0721367	Sterimol/B1: 2.4317	Sterimol/B2: 3.95826	Sterimol/B3: 4.11472
Sterimol/B4: 9.14712	Sterimol/L: 17.8047

Surface and Volume Properties
Accessible surface: 657.852	Positive charged surface: 452.585	Negative charged surface: 205.267	Volume: 368
Hydrophobic surface: 481.214	Hydrophilic surface: 176.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03079560
PUBCHEM-ZINC03870398