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MMsINC code: MMs01020331

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C21H25N5O2/c1-15-14-18(21(27)22-8-9-25-10-12-28-13-11-25)19-16(2)24-26(20(19)23-15)17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.203 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.30228	SlogP: 0.68224	Reactive groups: 0

Topological Properties
Globularity: 0.0312646	Sterimol/B1: 1.97278	Sterimol/B2: 3.61001	Sterimol/B3: 3.63043
Sterimol/B4: 9.15449	Sterimol/L: 20.6992

Surface and Volume Properties
Accessible surface: 684.138	Positive charged surface: 487.281	Negative charged surface: 191.896	Volume: 376.875
Hydrophobic surface: 602.543	Hydrophilic surface: 81.595

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

search links for this molecule:

Parent related molecule:

MMs01020330
CHEMDIV-ZINC06772735