MMsINC Database Search


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MMsINC code: MMs02815157

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(=O)Nc1c2CC(c3c(-c2nc2c1cccc2)cccc3)(C)C)C

InChI:

InChI=1/C21H20N2O2/c1-21(2)12-15-18(13-8-4-6-10-16(13)21)22-17-11-7-5-9-14(17)19(15)23-20(24)25-3/h4-11H,12H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.198 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -6.2103	SlogP: 4.91377	Reactive groups: 0

Topological Properties
Globularity: 0.122892	Sterimol/B1: 1.96966	Sterimol/B2: 5.06068	Sterimol/B3: 5.57854
Sterimol/B4: 7.27191	Sterimol/L: 13.8705

Surface and Volume Properties
Accessible surface: 567.746	Positive charged surface: 362.25	Negative charged surface: 197.629	Volume: 326
Hydrophobic surface: 469.791	Hydrophilic surface: 97.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.