MMsINC Database Search


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MMsINC code: MMs02821934

Type: Neutral
Formula: C₁₆H₂₈N₃O₂+

SMILES:

O(C(=O)N(C)C)c1cccnc1C[N+](CCC)(CCC)C

InChI:

InChI=1/C16H28N3O2/c1-6-11-19(5,12-7-2)13-14-15(9-8-10-17-14)21-16(20)18(3)4/h8-10H,6-7,11-13H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5852 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -1.16008	SlogP: 3.175	Reactive groups: 0

Topological Properties
Globularity: 0.140363	Sterimol/B1: 3.22657	Sterimol/B2: 4.103	Sterimol/B3: 4.85417
Sterimol/B4: 7.41803	Sterimol/L: 13.5181

Surface and Volume Properties
Accessible surface: 546.984	Positive charged surface: 437.288	Negative charged surface: 109.696	Volume: 310.375
Hydrophobic surface: 452.721	Hydrophilic surface: 94.263

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

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Ions/Tautomers related molecules: no related molecules available.