MMsINC Database Search


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MMsINC code: MMs01025864

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)C(C(=O)NCc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7287 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -3.71211	SlogP: 3.11222	Reactive groups: 0

Topological Properties
Globularity: 0.0483638	Sterimol/B1: 3.8726	Sterimol/B2: 4.132	Sterimol/B3: 5.36802
Sterimol/B4: 5.66417	Sterimol/L: 18.4335

Surface and Volume Properties
Accessible surface: 634.056	Positive charged surface: 372.732	Negative charged surface: 261.324	Volume: 348.625
Hydrophobic surface: 521.595	Hydrophilic surface: 112.461

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.