MMsINC Database Search


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MMsINC code: MMs02088483

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-19-13-12-18(22-23-19)14-4-8-16(9-5-14)21-20(24)15-6-10-17(25-2)11-7-15/h4-13H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.63 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.22396	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.00766388	Sterimol/B1: 2.46548	Sterimol/B2: 2.92078	Sterimol/B3: 3.05608
Sterimol/B4: 4.69979	Sterimol/L: 23.2647

Surface and Volume Properties
Accessible surface: 643.905	Positive charged surface: 393.905	Negative charged surface: 244.465	Volume: 335.125
Hydrophobic surface: 522.364	Hydrophilic surface: 121.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.