MMsINC Database Search


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MMsINC code: MMs00786510

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H23N3O/c1-3-19-8-10-20(11-9-19)12-16(21)17-13(2)18-15-7-5-4-6-14(15)17/h4-7,18H,3,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.294 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -2.54052	SlogP: 0.87942	Reactive groups: 0

Topological Properties
Globularity: 0.0656255	Sterimol/B1: 2.43502	Sterimol/B2: 4.27029	Sterimol/B3: 4.98317
Sterimol/B4: 5.08215	Sterimol/L: 17.6705

Surface and Volume Properties
Accessible surface: 551.714	Positive charged surface: 387.142	Negative charged surface: 158.788	Volume: 301
Hydrophobic surface: 451.659	Hydrophilic surface: 100.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00786509
CHEMBRIDGE-ZINC04777083