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MMsINC code: MMs00998607

Type: Ionized
Formula: C₂₁H₂₅N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C21H24N4O3/c1-27-20-5-3-2-4-19(20)25-15-23-17-14-16(6-7-18(17)25)21(26)22-8-9-24-10-12-28-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.453 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.88394	SlogP: 0.679	Reactive groups: 0

Topological Properties
Globularity: 0.0293264	Sterimol/B1: 2.09979	Sterimol/B2: 2.12684	Sterimol/B3: 4.7457
Sterimol/B4: 7.64107	Sterimol/L: 20.1966

Surface and Volume Properties
Accessible surface: 668.493	Positive charged surface: 500.234	Negative charged surface: 168.259	Volume: 376.75
Hydrophobic surface: 559.2	Hydrophilic surface: 109.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00998606
CHEMDIV-ZINC06414739