MMsINC Database Search


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MMsINC code: MMs02853032

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+](C)C)C1c2c(cccc2)C(c2c1cccc2)(C)C

InChI:

InChI=1/C20H25NO/c1-20(2)17-11-7-5-9-15(17)19(22-14-13-21(3)4)16-10-6-8-12-18(16)20/h5-12,19H,13-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8864 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.6438	SlogP: 2.6719	Reactive groups: 0

Topological Properties
Globularity: 0.309401	Sterimol/B1: 3.57667	Sterimol/B2: 4.76177	Sterimol/B3: 5.01288
Sterimol/B4: 7.25875	Sterimol/L: 12.4019

Surface and Volume Properties
Accessible surface: 538.727	Positive charged surface: 395.619	Negative charged surface: 143.108	Volume: 325.625
Hydrophobic surface: 469.648	Hydrophilic surface: 69.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02853031
PUBCHEM-ZINC02017204