MMsINC Database Search


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MMsINC code: MMs01929616

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)NCCO)C=CC=C2

InChI:

InChI=1/C20H18N4O3/c25-11-9-21-19(26)16-12-15-18(24(16)13-14-6-2-1-3-7-14)22-17-8-4-5-10-23(17)20(15)27/h1-8,10,12,25H,9,11,13H2,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.174 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.52559	SlogP: 2.0942	Reactive groups: 0

Topological Properties
Globularity: 0.0787342	Sterimol/B1: 2.12643	Sterimol/B2: 2.31444	Sterimol/B3: 5.12468
Sterimol/B4: 8.56076	Sterimol/L: 16.4495

Surface and Volume Properties
Accessible surface: 579.216	Positive charged surface: 332.446	Negative charged surface: 246.77	Volume: 333.75
Hydrophobic surface: 433.959	Hydrophilic surface: 145.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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.