MMsINC Database Search


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MMsINC code: MMs00226942

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C1N2c3c(cccc3C1)C(CC2(C)C)(C)c1ccccc1

InChI:

InChI=1/C20H21NO/c1-19(2)13-20(3,15-9-5-4-6-10-15)16-11-7-8-14-12-17(22)21(19)18(14)16/h4-11H,12-13H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.623 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.86259	SlogP: 4.06397	Reactive groups: 0

Topological Properties
Globularity: 0.21205	Sterimol/B1: 2.4611	Sterimol/B2: 2.69143	Sterimol/B3: 5.1897
Sterimol/B4: 8.08692	Sterimol/L: 13.3406

Surface and Volume Properties
Accessible surface: 494.373	Positive charged surface: 305.305	Negative charged surface: 189.068	Volume: 295.75
Hydrophobic surface: 416.352	Hydrophilic surface: 78.021

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.