MMsINC Database Search


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MMsINC code: MMs03018798

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(N(CC)CC)c1cc2c3c([nH]c2cc1)CC[NH+](C3)C

InChI:

InChI=1/C17H23N3O/c1-4-20(5-2)17(21)12-6-7-15-13(10-12)14-11-19(3)9-8-16(14)18-15/h6-7,10,18H,4-5,8-9,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5011 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -2.55319	SlogP: 1.48707	Reactive groups: 0

Topological Properties
Globularity: 0.0807105	Sterimol/B1: 3.3519	Sterimol/B2: 4.18906	Sterimol/B3: 5.23712
Sterimol/B4: 5.56163	Sterimol/L: 15.8717

Surface and Volume Properties
Accessible surface: 559.19	Positive charged surface: 429.266	Negative charged surface: 125.906	Volume: 301.25
Hydrophobic surface: 412.483	Hydrophilic surface: 146.707

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

MMs03018797
PUBCHEM-ZINC03600660