MMsINC Database Search


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MMsINC code: MMs01172645

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(NC1CCCCC1)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H29N3O/c23-19(20-17-9-5-2-6-10-17)21-18-11-13-22(14-12-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.29466 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -3.26925	SlogP: 2.1322	Reactive groups: 1

Topological Properties
Globularity: 0.0461307	Sterimol/B1: 2.32557	Sterimol/B2: 3.39772	Sterimol/B3: 4.33476
Sterimol/B4: 6.96675	Sterimol/L: 18.6997

Surface and Volume Properties
Accessible surface: 623.981	Positive charged surface: 482.661	Negative charged surface: 141.321	Volume: 342
Hydrophobic surface: 548.363	Hydrophilic surface: 75.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01172644
COMGENEX-ZINC05073239