MMsINC Database Search


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MMsINC code: MMs02855759

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(Cc1c(cccc1C)C)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C16H24N2O2/c1-13-6-5-7-14(2)15(13)12-20-16(19)17-8-11-18-9-3-4-10-18/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4417 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.98155	SlogP: 1.47474	Reactive groups: 0

Topological Properties
Globularity: 0.0468723	Sterimol/B1: 2.26413	Sterimol/B2: 3.22077	Sterimol/B3: 3.93481
Sterimol/B4: 7.45205	Sterimol/L: 17.4855

Surface and Volume Properties
Accessible surface: 572.541	Positive charged surface: 424.434	Negative charged surface: 148.106	Volume: 296.5
Hydrophobic surface: 487.817	Hydrophilic surface: 84.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02855758
PUBCHEM-ZINC02020372