MMsINC Database Search


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MMsINC code: MMs02347783

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)N1CC(=O)Nc2cc(C)c(cc12)C

InChI:

InChI=1/C16H21N3O3/c1-11-7-13-14(8-12(11)2)19(9-15(20)17-13)16(21)10-18-3-5-22-6-4-18/h7-8H,3-6,9-10H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.94473	SlogP: -0.49636	Reactive groups: 0

Topological Properties
Globularity: 0.044475	Sterimol/B1: 3.15287	Sterimol/B2: 3.47771	Sterimol/B3: 3.82821
Sterimol/B4: 7.43093	Sterimol/L: 16.0163

Surface and Volume Properties
Accessible surface: 551.742	Positive charged surface: 401.967	Negative charged surface: 149.775	Volume: 298.125
Hydrophobic surface: 417.091	Hydrophilic surface: 134.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02347782
NCID-ZINC01723518