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MMsINC code: MMs03233685

Type: Ionized
Formula: C₂₅H₂₅N₄O+

SMILES:

O1CC[NH+](CC1)CCN1c2c(-n3cc(nc13)-c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C25H24N4O/c1-2-8-20-19(6-1)7-5-9-21(20)22-18-29-24-11-4-3-10-23(24)28(25(29)26-22)13-12-27-14-16-30-17-15-27/h1-11,18H,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.107 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -6.85252	SlogP: 3.0591	Reactive groups: 0

Topological Properties
Globularity: 0.124353	Sterimol/B1: 2.82267	Sterimol/B2: 3.09208	Sterimol/B3: 6.65527
Sterimol/B4: 10.8422	Sterimol/L: 16.0443

Surface and Volume Properties
Accessible surface: 697.094	Positive charged surface: 454.163	Negative charged surface: 231.14	Volume: 398.875
Hydrophobic surface: 628.676	Hydrophilic surface: 68.418

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

search links for this molecule:

Parent related molecule:

MMs03233684
PUBCHEM-ZINC05286552