MMsINC Database Search


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MMsINC code: MMs00227387

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C1CC(Nc2c1c1c(cc2)cccc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H19NO/c1-2-14-7-9-16(10-8-14)19-13-20(23)21-17-6-4-3-5-15(17)11-12-18(21)22-19/h3-12,19,22H,2,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.457 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.15193	SlogP: 5.23727	Reactive groups: 0

Topological Properties
Globularity: 0.198222	Sterimol/B1: 2.32041	Sterimol/B2: 4.22373	Sterimol/B3: 4.80359
Sterimol/B4: 7.53769	Sterimol/L: 13.7303

Surface and Volume Properties
Accessible surface: 540.547	Positive charged surface: 324.605	Negative charged surface: 207.653	Volume: 304.25
Hydrophobic surface: 466.483	Hydrophilic surface: 74.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.