MMsINC Database Search


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MMsINC code: MMs00618671

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc3c(cc1)C(=O)N(C1CCCCC1)C3=O)cccc2

InChI:

InChI=1/C21H18N2O3/c24-20-15-11-10-13(19-22-17-8-4-5-9-18(17)26-19)12-16(15)21(25)23(20)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2636 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.72154	SlogP: 4.4235	Reactive groups: 0

Topological Properties
Globularity: 0.0269649	Sterimol/B1: 3.62458	Sterimol/B2: 3.62475	Sterimol/B3: 4.35178
Sterimol/B4: 4.68389	Sterimol/L: 19.8195

Surface and Volume Properties
Accessible surface: 598.421	Positive charged surface: 366.537	Negative charged surface: 231.884	Volume: 325.125
Hydrophobic surface: 490.091	Hydrophilic surface: 108.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.