MMsINC Database Search


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MMsINC code: MMs01970147

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O=C1Nc2c(N(C1)C(=O)NCC(=O)Nc1cccc(C)c1C)cccc2

InChI:

InChI=1/C19H20N4O3/c1-12-6-5-8-14(13(12)2)21-17(24)10-20-19(26)23-11-18(25)22-15-7-3-4-9-16(15)23/h3-9H,10-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.27 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.30395	SlogP: 2.41024	Reactive groups: 0

Topological Properties
Globularity: 0.0115353	Sterimol/B1: 3.03115	Sterimol/B2: 3.19256	Sterimol/B3: 4.25457
Sterimol/B4: 5.78554	Sterimol/L: 19.3255

Surface and Volume Properties
Accessible surface: 604.121	Positive charged surface: 369.1	Negative charged surface: 235.02	Volume: 330
Hydrophobic surface: 454.473	Hydrophilic surface: 149.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.