MMsINC Database Search


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MMsINC code: MMs00707171

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(Cc1ccccc1)Cn1c2c(cc(cc2)C)c2c1cccc2

InChI:

InChI=1/C21H19NO/c1-16-11-12-21-19(13-16)18-9-5-6-10-20(18)22(21)15-23-14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4505 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.50543	SlogP: 5.81002	Reactive groups: 0

Topological Properties
Globularity: 0.101965	Sterimol/B1: 2.49126	Sterimol/B2: 3.10301	Sterimol/B3: 4.56839
Sterimol/B4: 9.53028	Sterimol/L: 15.1314

Surface and Volume Properties
Accessible surface: 588.18	Positive charged surface: 322.36	Negative charged surface: 254.105	Volume: 317
Hydrophobic surface: 572.136	Hydrophilic surface: 16.044

Pharmacophoric Properties
Hydrogen bond donors: 0	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.