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MMsINC code: MMs00937839

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O(CCNC(=O)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C19H26N4O2/c1-3-22-9-11-23(12-10-22)18-16-7-5-4-6-15(16)17(14-21-18)19(24)20-8-13-25-2/h4-7,14H,3,8-13H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.477 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -2.88161	SlogP: 0.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0389516	Sterimol/B1: 2.86591	Sterimol/B2: 3.62352	Sterimol/B3: 3.84737
Sterimol/B4: 8.70926	Sterimol/L: 18.2368

Surface and Volume Properties
Accessible surface: 639.672	Positive charged surface: 507.302	Negative charged surface: 121.256	Volume: 352.625
Hydrophobic surface: 523.488	Hydrophilic surface: 116.184

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:

MMs00937838
CHEMDIV-ZINC04564885