MMsINC Database Search


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MMsINC code: MMs00967661

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

o1nc(nc1CCC(=O)N1CC[NH+](CC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2/c1-13-3-5-14(6-4-13)17-18-15(23-19-17)7-8-16(22)21-11-9-20(2)10-12-21/h3-6H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4191 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.66352	SlogP: 0.33449	Reactive groups: 0

Topological Properties
Globularity: 0.0331787	Sterimol/B1: 2.76535	Sterimol/B2: 3.17102	Sterimol/B3: 3.68624
Sterimol/B4: 7.18957	Sterimol/L: 18.475

Surface and Volume Properties
Accessible surface: 603.494	Positive charged surface: 442.057	Negative charged surface: 161.438	Volume: 317.375
Hydrophobic surface: 476.73	Hydrophilic surface: 126.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00967660
CHEMDIV-ZINC04920747