MMsINC Database Search


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MMsINC code: MMs01871940

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O(C)c1c2N(C)C(=O)C(=Cc2ccc1)CN1CC[NH2+]CC1

InChI:

InChI=1/C16H21N3O2/c1-18-15-12(4-3-5-14(15)21-2)10-13(16(18)20)11-19-8-6-17-7-9-19/h3-5,10,17H,6-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3834 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -1.95845	SlogP: -0.066	Reactive groups: 0

Topological Properties
Globularity: 0.0863033	Sterimol/B1: 2.29724	Sterimol/B2: 3.56697	Sterimol/B3: 4.11606
Sterimol/B4: 7.40668	Sterimol/L: 15.3805

Surface and Volume Properties
Accessible surface: 536.997	Positive charged surface: 459.367	Negative charged surface: 77.6299	Volume: 289.125
Hydrophobic surface: 444.829	Hydrophilic surface: 92.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01871939
IBS-ZINC03882771