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MMsINC code: MMs02498548

Type: Ionized
Formula: C₂₁H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(nc2c2c(c1)cccc2)cccc3

InChI:

InChI=1/C21H20N4O/c1-25(2)12-11-22-21(26)16-13-14-7-3-4-8-15(14)19-20(16)24-18-10-6-5-9-17(18)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1391 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.39707	SlogP: 1.8105	Reactive groups: 0

Topological Properties
Globularity: 0.036309	Sterimol/B1: 2.28747	Sterimol/B2: 4.84302	Sterimol/B3: 5.95623
Sterimol/B4: 7.56503	Sterimol/L: 16.5244

Surface and Volume Properties
Accessible surface: 617.522	Positive charged surface: 420.513	Negative charged surface: 186.517	Volume: 343.125
Hydrophobic surface: 488.188	Hydrophilic surface: 129.334

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

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Parent related molecule:

MMs02498547
NCID-ZINC05808504