MMsINC Database Search


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MMsINC code: MMs02441372

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C/1c2c(cccc2)C(\C\1=N\C1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H21NO/c23-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)22-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19H,2,5-6,11-12H2/b22-20-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7233 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.41338	SlogP: 4.7885	Reactive groups: 0

Topological Properties
Globularity: 0.129879	Sterimol/B1: 2.41824	Sterimol/B2: 3.39748	Sterimol/B3: 4.45331
Sterimol/B4: 9.46642	Sterimol/L: 14.4775

Surface and Volume Properties
Accessible surface: 566.843	Positive charged surface: 362.268	Negative charged surface: 204.575	Volume: 312.875
Hydrophobic surface: 533.424	Hydrophilic surface: 33.419

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

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Ions/Tautomers related molecules: no related molecules available.