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MMsINC code: MMs02498580

Type: Ionized
Formula: C₂₅H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c4c(c5c(c3nc2ccc1)cccc5)cccc4

InChI:

InChI=1/C25H22N4O/c1-29(2)15-14-26-25(30)20-12-7-13-21-22(20)28-24-19-11-6-4-9-17(19)16-8-3-5-10-18(16)23(24)27-21/h3-13H,14-15H2,1-2H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.716 kcal/mol

Physical Properties
Molecular Weight: 395.486 g/mol	logS: -6.27495	SlogP: 2.9637	Reactive groups: 0

Topological Properties
Globularity: 0.0296313	Sterimol/B1: 2.29229	Sterimol/B2: 4.84409	Sterimol/B3: 5.54025
Sterimol/B4: 8.57661	Sterimol/L: 17.9081

Surface and Volume Properties
Accessible surface: 663.73	Positive charged surface: 429.266	Negative charged surface: 212.949	Volume: 391.375
Hydrophobic surface: 538.11	Hydrophilic surface: 125.62

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

MMs02498579
NCID-ZINC05808525