MMsINC Database Search


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MMsINC code: MMs02847792

Type: Neutral
Formula: C₁₈H₂₄NO₂+

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CC[N+](O)(C)C

InChI:

InChI=1/C18H24NO2/c1-15-9-11-17(12-10-15)18(16-7-5-4-6-8-16)21-14-13-19(2,3)20/h4-12,18,20H,13-14H2,1-3H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.727 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.41979	SlogP: 3.66212	Reactive groups: 0

Topological Properties
Globularity: 0.185645	Sterimol/B1: 2.45078	Sterimol/B2: 3.56101	Sterimol/B3: 4.33183
Sterimol/B4: 10.3966	Sterimol/L: 13.5188

Surface and Volume Properties
Accessible surface: 557.02	Positive charged surface: 395.74	Negative charged surface: 161.28	Volume: 308.125
Hydrophobic surface: 511.759	Hydrophilic surface: 45.261

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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Ions/Tautomers related molecules: no related molecules available.