MMsINC Database Search


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MMsINC code: MMs02364105

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(=O)C)CCn1c2c(c3c1cccc3)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C21H20N2O2/c1-13-18-12-22-9-8-16(18)14(2)21-20(13)17-6-4-5-7-19(17)23(21)10-11-25-15(3)24/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.971 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.08513	SlogP: 4.78904	Reactive groups: 0

Topological Properties
Globularity: 0.0559917	Sterimol/B1: 2.32859	Sterimol/B2: 4.44062	Sterimol/B3: 4.60418
Sterimol/B4: 9.18856	Sterimol/L: 14.9455

Surface and Volume Properties
Accessible surface: 571.961	Positive charged surface: 338.4	Negative charged surface: 211.893	Volume: 327
Hydrophobic surface: 509.721	Hydrophilic surface: 62.24

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.