MMsINC Database Search


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MMsINC code: MMs00896543

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCc2ccccc2)C)C(=C1)C

InChI:

InChI=1/C21H20N4O2/c1-14-12-19(26)23-20-17-10-6-7-11-18(17)25(24(14)20)15(2)21(27)22-13-16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,22,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.152 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.85358	SlogP: 2.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0788864	Sterimol/B1: 2.99816	Sterimol/B2: 3.58752	Sterimol/B3: 4.26372
Sterimol/B4: 8.8907	Sterimol/L: 16.4131

Surface and Volume Properties
Accessible surface: 614.61	Positive charged surface: 339.166	Negative charged surface: 275.443	Volume: 347.25
Hydrophobic surface: 489.299	Hydrophilic surface: 125.311

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.