MMsINC Database Search


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MMsINC code: MMs01291038

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C(N(C(C)C1CC1)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H21NO/c1-16(18-13-14-18)21(19-10-6-3-7-11-19)20(22)15-12-17-8-4-2-5-9-17/h2-12,15-16,18H,13-14H2,1H3/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.854 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.71062	SlogP: 4.5315	Reactive groups: 0

Topological Properties
Globularity: 0.100517	Sterimol/B1: 2.18762	Sterimol/B2: 4.37086	Sterimol/B3: 5.50936
Sterimol/B4: 5.72984	Sterimol/L: 16.2606

Surface and Volume Properties
Accessible surface: 567.471	Positive charged surface: 311.371	Negative charged surface: 256.099	Volume: 316
Hydrophobic surface: 486.253	Hydrophilic surface: 81.218

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