MMsINC Database Search


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MMsINC code: MMs02611540

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C1N2C(=NC3=C1CN(CC3)C(=O)Nc1cc(cc(c1)C)C)C=CC=C2

InChI:

InChI=1/C20H20N4O2/c1-13-9-14(2)11-15(10-13)21-20(26)23-8-6-17-16(12-23)19(25)24-7-4-3-5-18(24)22-17/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6141 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.50649	SlogP: 3.11934	Reactive groups: 0

Topological Properties
Globularity: 0.0387679	Sterimol/B1: 2.57241	Sterimol/B2: 2.86056	Sterimol/B3: 4.81994
Sterimol/B4: 7.16727	Sterimol/L: 17.8234

Surface and Volume Properties
Accessible surface: 612.025	Positive charged surface: 383.241	Negative charged surface: 228.784	Volume: 333.25
Hydrophobic surface: 519.473	Hydrophilic surface: 92.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.