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MMsINC code: MMs01901831

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O=C1N(CC#CC[NH+]2C(CCCC2C)C)C(=O)CC1

InChI:

InChI=1/C15H22N2O2/c1-12-6-5-7-13(2)16(12)10-3-4-11-17-14(18)8-9-15(17)19/h12-13H,5-11H2,1-2H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.96942 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.16742	SlogP: -0.015392	Reactive groups: 0

Topological Properties
Globularity: 0.100747	Sterimol/B1: 2.33454	Sterimol/B2: 3.23595	Sterimol/B3: 3.97025
Sterimol/B4: 6.12506	Sterimol/L: 14.1741

Surface and Volume Properties
Accessible surface: 505.721	Positive charged surface: 357.788	Negative charged surface: 147.933	Volume: 276.875
Hydrophobic surface: 354.709	Hydrophilic surface: 151.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01901830
IBS-ZINC04858122