MMsINC Database Search


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MMsINC code: MMs02486333

Type: Ionized
Formula: C₂₀H₂₅NO

SMILES:

[O-]C1C(CC([NH+](C)C1C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24NO/c1-15-14-20(17-10-6-4-7-11-17,18-12-8-5-9-13-18)19(22)16(2)21(15)3/h4-13,15-16,19H,14H2,1-3H3/q-1/p+1/t15-,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1231 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.68444	SlogP: 2.4672	Reactive groups: 0

Topological Properties
Globularity: 0.334748	Sterimol/B1: 2.47666	Sterimol/B2: 2.51783	Sterimol/B3: 5.87749
Sterimol/B4: 8.1649	Sterimol/L: 12.9223

Surface and Volume Properties
Accessible surface: 526.976	Positive charged surface: 346.533	Negative charged surface: 180.444	Volume: 323.75
Hydrophobic surface: 457.321	Hydrophilic surface: 69.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 3

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:

MMs02486332
NCID-ZINC05699677