MMsINC Database Search


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MMsINC code: MMs02703275

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(C)c1cc(N2CCCC2)ccc1\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O/c1-16-5-7-17(8-6-16)19(15-22)13-18-9-10-20(14-21(18)24-2)23-11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.213 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.02321	SlogP: 4.668	Reactive groups: 0

Topological Properties
Globularity: 0.0452927	Sterimol/B1: 3.60745	Sterimol/B2: 3.65414	Sterimol/B3: 4.68489
Sterimol/B4: 5.97987	Sterimol/L: 18.2997

Surface and Volume Properties
Accessible surface: 608.141	Positive charged surface: 414.647	Negative charged surface: 193.494	Volume: 332.625
Hydrophobic surface: 532.302	Hydrophilic surface: 75.839

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.