MMsINC Database Search


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MMsINC code: MMs03416445

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1c2nccc(c2ccc1)\C=C\C=1C=CN(C2C=1C=CCC2=O)C

InChI:

InChI=1/C21H18N2O2/c1-23-13-11-15(17-5-3-7-19(25)21(17)23)9-8-14-10-12-22-20-16(14)4-2-6-18(20)24/h2-6,8-13,21,24H,7H2,1H3/b9-8+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.442 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.42998	SlogP: 3.6069	Reactive groups: 0

Topological Properties
Globularity: 0.0191897	Sterimol/B1: 2.41055	Sterimol/B2: 2.66274	Sterimol/B3: 3.98963
Sterimol/B4: 7.45163	Sterimol/L: 16.3926

Surface and Volume Properties
Accessible surface: 573.123	Positive charged surface: 360.736	Negative charged surface: 201.564	Volume: 320
Hydrophobic surface: 462.076	Hydrophilic surface: 111.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.