MMsINC Database Search


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MMsINC code: MMs02005408

Type: Ionized
Formula: C₁₇H₂₉N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1ccc(cc1)CCC

InChI:

InChI=1/C17H28N2O2/c1-3-4-15-5-7-17(8-6-15)21-14-16(20)13-19-11-9-18(2)10-12-19/h5-8,16,20H,3-4,9-14H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.379 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -2.65731	SlogP: 0.20907	Reactive groups: 0

Topological Properties
Globularity: 0.0281209	Sterimol/B1: 2.51138	Sterimol/B2: 3.56239	Sterimol/B3: 4.16447
Sterimol/B4: 4.61795	Sterimol/L: 20.7639

Surface and Volume Properties
Accessible surface: 613.932	Positive charged surface: 493.996	Negative charged surface: 119.936	Volume: 321.5
Hydrophobic surface: 504.333	Hydrophilic surface: 109.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02005407
IFLAB-ZINC03683894