MMsINC Database Search


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MMsINC code: MMs00853733

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

OC(Cn1c2c(cccc2)c(C)c1C)C[NH+](CCO)CCO

InChI:

InChI=1/C17H26N2O3/c1-13-14(2)19(17-6-4-3-5-16(13)17)12-15(22)11-18(7-9-20)8-10-21/h3-6,15,20-22H,7-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3947 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -1.30853	SlogP: -0.24506	Reactive groups: 0

Topological Properties
Globularity: 0.0712292	Sterimol/B1: 2.38401	Sterimol/B2: 2.97725	Sterimol/B3: 4.40291
Sterimol/B4: 7.62923	Sterimol/L: 15.5567

Surface and Volume Properties
Accessible surface: 560.851	Positive charged surface: 410.516	Negative charged surface: 144.775	Volume: 321.5
Hydrophobic surface: 457.906	Hydrophilic surface: 102.945

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00853732
CHEMDIV-ZINC00465789