MMsINC Database Search


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MMsINC code: MMs00119433

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C)c1cc2c(CC(N=C2c2ccccc2)(CC)CC)cc1OC

InChI:

InChI=1/C21H25NO2/c1-5-21(6-2)14-16-12-18(23-3)19(24-4)13-17(16)20(22-21)15-10-8-7-9-11-15/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.308 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.89505	SlogP: 4.65607	Reactive groups: 0

Topological Properties
Globularity: 0.207423	Sterimol/B1: 2.09428	Sterimol/B2: 2.88838	Sterimol/B3: 6.80054
Sterimol/B4: 9.4441	Sterimol/L: 12.8001

Surface and Volume Properties
Accessible surface: 583.595	Positive charged surface: 415.392	Negative charged surface: 168.202	Volume: 339.25
Hydrophobic surface: 520.189	Hydrophilic surface: 63.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.