MMsINC Database Search


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MMsINC code: MMs03756594

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)\C=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O/c1-14-12-15(2)21(16(3)13-14)23-20(24)11-10-18-9-8-17-6-4-5-7-19(17)22-18/h4-13H,1-3H3,(H,23,24)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.658 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.39701	SlogP: 4.81196	Reactive groups: 0

Topological Properties
Globularity: 0.0939046	Sterimol/B1: 2.53038	Sterimol/B2: 2.60271	Sterimol/B3: 4.49859
Sterimol/B4: 8.19677	Sterimol/L: 13.7554

Surface and Volume Properties
Accessible surface: 556.31	Positive charged surface: 323.672	Negative charged surface: 227.178	Volume: 323.375
Hydrophobic surface: 518.633	Hydrophilic surface: 37.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.