MMsINC Database Search


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MMsINC code: MMs00845735

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+](C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O/c1-13-9-11-14(12-10-13)16(19(2)3)17(20)18-15-7-5-4-6-8-15/h9-12,15-16H,4-8H2,1-3H3,(H,18,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2132 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -3.34957	SlogP: 1.72502	Reactive groups: 0

Topological Properties
Globularity: 0.119435	Sterimol/B1: 2.31152	Sterimol/B2: 3.57234	Sterimol/B3: 3.69995
Sterimol/B4: 9.7891	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 562.441	Positive charged surface: 447.683	Negative charged surface: 114.757	Volume: 306.375
Hydrophobic surface: 490.52	Hydrophilic surface: 71.921

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

MMs00845734
CHEMDIV-ZINC00246209