MMsINC Database Search


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MMsINC code: MMs02703262

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C(/C#N)\c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-5-23(6-2)20-12-11-18(21(14-20)24-4)13-19(15-22)17-9-7-16(3)8-10-17/h7-14H,5-6H2,1-4H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.608 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.12525	SlogP: 4.914	Reactive groups: 0

Topological Properties
Globularity: 0.0370996	Sterimol/B1: 2.35418	Sterimol/B2: 2.4917	Sterimol/B3: 4.42093
Sterimol/B4: 8.50209	Sterimol/L: 17.549

Surface and Volume Properties
Accessible surface: 615.099	Positive charged surface: 416.202	Negative charged surface: 198.897	Volume: 344
Hydrophobic surface: 500.275	Hydrophilic surface: 114.824

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.