MMsINC Database Search


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MMsINC code: MMs01299120

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(CC)c1ccc(\N=C\C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4/h6-15H,5H2,1-4H3/b20-14+,22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.592 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.79984	SlogP: 5.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0351486	Sterimol/B1: 3.37049	Sterimol/B2: 3.42027	Sterimol/B3: 3.81561
Sterimol/B4: 6.08557	Sterimol/L: 19.12

Surface and Volume Properties
Accessible surface: 612.779	Positive charged surface: 398.429	Negative charged surface: 214.35	Volume: 338.375
Hydrophobic surface: 533.826	Hydrophilic surface: 78.953

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

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Ions/Tautomers related molecules: no related molecules available.