MMsINC Database Search


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MMsINC code: MMs00652306

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(Nc1c(cccc1C)C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c1-14(2)17-12-6-8-15(3)20(17)22-21(23)19-13-7-10-16-9-4-5-11-18(16)19/h4-14H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.226 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -6.58413	SlogP: 5.52392	Reactive groups: 0

Topological Properties
Globularity: 0.0851767	Sterimol/B1: 2.24802	Sterimol/B2: 2.70092	Sterimol/B3: 5.14573
Sterimol/B4: 7.60194	Sterimol/L: 14.5671

Surface and Volume Properties
Accessible surface: 558.007	Positive charged surface: 313.728	Negative charged surface: 233.549	Volume: 317
Hydrophobic surface: 502.269	Hydrophilic surface: 55.738

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.