MMsINC Database Search


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MMsINC code: MMs02329360

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)C(C[NH+]1CCN(CC1)C)C

InChI:

InChI=1/C17H26N2O2/c1-4-21-16-7-5-15(6-8-16)17(20)14(2)13-19-11-9-18(3)10-12-19/h5-8,14H,4,9-13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5961 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.0713	SlogP: 0.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0343176	Sterimol/B1: 2.7381	Sterimol/B2: 3.12134	Sterimol/B3: 3.87807
Sterimol/B4: 5.89466	Sterimol/L: 19.1604

Surface and Volume Properties
Accessible surface: 595.901	Positive charged surface: 467.509	Negative charged surface: 128.392	Volume: 313.375
Hydrophobic surface: 503.903	Hydrophilic surface: 91.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02329359
NCID-ZINC01699157