MMsINC Database Search


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MMsINC code: MMs02314085

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1CNc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H17NO/c23-21-12-10-16-6-3-4-8-19(16)20(21)14-22-18-11-9-15-5-1-2-7-17(15)13-18/h1-13,22-23H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3267 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -6.34305	SlogP: 5.5771	Reactive groups: 0

Topological Properties
Globularity: 0.089861	Sterimol/B1: 4.10472	Sterimol/B2: 4.36074	Sterimol/B3: 4.73904
Sterimol/B4: 5.33577	Sterimol/L: 16.6093

Surface and Volume Properties
Accessible surface: 566.646	Positive charged surface: 295.166	Negative charged surface: 248.469	Volume: 303.5
Hydrophobic surface: 512.315	Hydrophilic surface: 54.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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.