MMsINC Database Search


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MMsINC code: MMs02262372

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)C1Cc2c3c4c(CN(c4ccc3)C(=O)C)cc2N(C1)C)CC

InChI:

InChI=1/C20H22N2O3/c1-4-25-20(24)14-8-16-15-6-5-7-17-19(15)13(11-22(17)12(2)23)9-18(16)21(3)10-14/h5-7,9,14H,4,8,10-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.705 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.09176	SlogP: 3.14427	Reactive groups: 0

Topological Properties
Globularity: 0.0185845	Sterimol/B1: 2.63165	Sterimol/B2: 3.25833	Sterimol/B3: 4.98712
Sterimol/B4: 5.88718	Sterimol/L: 18.7914

Surface and Volume Properties
Accessible surface: 580.498	Positive charged surface: 405.237	Negative charged surface: 166.795	Volume: 328.25
Hydrophobic surface: 475.946	Hydrophilic surface: 104.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.