MMsINC Database Search


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MMsINC code: MMs00977013

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H21N3O2/c1-17-9-11-18(12-10-17)16(21)13-4-6-14(7-5-13)19-8-2-3-15(19)20/h4-7H,2-3,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7266 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -1.77599	SlogP: -0.2161	Reactive groups: 0

Topological Properties
Globularity: 0.0687456	Sterimol/B1: 2.47746	Sterimol/B2: 2.57594	Sterimol/B3: 4.74841
Sterimol/B4: 5.76594	Sterimol/L: 16.9356

Surface and Volume Properties
Accessible surface: 539.257	Positive charged surface: 416.238	Negative charged surface: 123.019	Volume: 291.25
Hydrophobic surface: 422.783	Hydrophilic surface: 116.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00977012
CHEMDIV-ZINC04991478