MMsINC Database Search


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MMsINC code: MMs02850359

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(C(c1ccccc1CO)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C18H23NO2/c1-19(2)12-13-21-18(15-8-4-3-5-9-15)17-11-7-6-10-16(17)14-20/h3-11,18,20H,12-14H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1527 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -2.9135	SlogP: 1.7913	Reactive groups: 0

Topological Properties
Globularity: 0.209078	Sterimol/B1: 4.00476	Sterimol/B2: 4.74396	Sterimol/B3: 5.26818
Sterimol/B4: 5.99311	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 536.6	Positive charged surface: 403.62	Negative charged surface: 132.98	Volume: 310.25
Hydrophobic surface: 442.328	Hydrophilic surface: 94.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02850358
PUBCHEM-ZINC02013133