MMsINC Database Search


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MMsINC code: MMs01025853

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-14(19(25)22-13-15-7-3-2-4-8-15)24-18-16(9-5-11-21-18)23-12-6-10-17(23)20(24)26/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9762 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.23819	SlogP: 2.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0593429	Sterimol/B1: 2.24493	Sterimol/B2: 4.90325	Sterimol/B3: 5.71522
Sterimol/B4: 6.14742	Sterimol/L: 17.3287

Surface and Volume Properties
Accessible surface: 603.712	Positive charged surface: 346.464	Negative charged surface: 257.247	Volume: 329.375
Hydrophobic surface: 493.042	Hydrophilic surface: 110.67

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

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.