MMsINC Database Search


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MMsINC code: MMs01737899

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1cccnc1)C

InChI:

InChI=1/C20H19N3O3/c1-12(24)23-17(20(25)26-2)10-15-14-7-3-4-8-16(14)22-18(15)19(23)13-6-5-9-21-11-13/h3-9,11,17,19,22H,10H2,1-2H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.254 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -2.977	SlogP: 2.69397	Reactive groups: 0

Topological Properties
Globularity: 0.0897738	Sterimol/B1: 2.98746	Sterimol/B2: 4.05913	Sterimol/B3: 5.20263
Sterimol/B4: 7.0342	Sterimol/L: 14.8557

Surface and Volume Properties
Accessible surface: 558.152	Positive charged surface: 380.044	Negative charged surface: 173.126	Volume: 322.625
Hydrophobic surface: 480.965	Hydrophilic surface: 77.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.