MMsINC Database Search


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MMsINC code: MMs03390655

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O(C)c1cc2c(n(CC[NH+](C)C)c(C(=O)NC)c2C)cc1

InChI:

InChI=1/C16H23N3O2/c1-11-13-10-12(21-5)6-7-14(13)19(9-8-18(3)4)15(11)16(20)17-2/h6-7,10H,8-9H2,1-5H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2331 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -1.95219	SlogP: 0.72882	Reactive groups: 0

Topological Properties
Globularity: 0.0932618	Sterimol/B1: 2.74585	Sterimol/B2: 3.04708	Sterimol/B3: 4.28127
Sterimol/B4: 8.01575	Sterimol/L: 15.0554

Surface and Volume Properties
Accessible surface: 550.123	Positive charged surface: 459.169	Negative charged surface: 85.6917	Volume: 303
Hydrophobic surface: 479.113	Hydrophilic surface: 71.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03390654
PUBCHEM-ZINC05798687