MMsINC Database Search


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MMsINC code: MMs03213310

Type: Neutral
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O(C(=O)NC)c1cc2c(N(C3[N+](CCC23C)(C)C)C)cc1

InChI:

InChI=1/C16H23N3O2/c1-16-8-9-19(4,5)14(16)18(3)13-7-6-11(10-12(13)16)21-15(20)17-2/h6-7,10,14H,8-9H2,1-5H3/p+1/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.961 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -1.75872	SlogP: 1.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0844112	Sterimol/B1: 2.2187	Sterimol/B2: 2.86589	Sterimol/B3: 4.97951
Sterimol/B4: 6.36725	Sterimol/L: 16.1125

Surface and Volume Properties
Accessible surface: 520.288	Positive charged surface: 431.806	Negative charged surface: 88.4822	Volume: 291.125
Hydrophobic surface: 402.138	Hydrophilic surface: 118.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.