MMsINC Database Search


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MMsINC code: MMs02365109

Type: Ionized
Formula: C₁₇H₃₁N₄O+

SMILES:

O=C(NC(CCC[NH+](CC)CC)C)c1ccc(nc1)N(C)C

InChI:

InChI=1/C17H30N4O/c1-6-21(7-2)12-8-9-14(3)19-17(22)15-10-11-16(18-13-15)20(4)5/h10-11,13-14H,6-9,12H2,1-5H3,(H,19,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4605 kcal/mol

Physical Properties
Molecular Weight: 307.462 g/mol	logS: -1.77021	SlogP: 0.9708	Reactive groups: 0

Topological Properties
Globularity: 0.132722	Sterimol/B1: 2.42611	Sterimol/B2: 2.69397	Sterimol/B3: 6.2817
Sterimol/B4: 8.7008	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 641.757	Positive charged surface: 523.206	Negative charged surface: 118.551	Volume: 341.375
Hydrophobic surface: 518.596	Hydrophilic surface: 123.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02365108
NCID-ZINC01756824