MMsINC Database Search


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MMsINC code: MMs02766517

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(NC1CC1)Nc1ccc(cc1)-c1ccc(NC(=O)NC2CC2)cc1

InChI:

InChI=1/C20H22N4O2/c25-19(23-17-9-10-17)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-20(26)24-18-11-12-18/h1-8,17-18H,9-12H2,(H2,21,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6028 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.00264	SlogP: 3.9214	Reactive groups: 0

Topological Properties
Globularity: 0.0218532	Sterimol/B1: 2.18553	Sterimol/B2: 3.30351	Sterimol/B3: 4.68948
Sterimol/B4: 5.13069	Sterimol/L: 22.7363

Surface and Volume Properties
Accessible surface: 664.482	Positive charged surface: 411.358	Negative charged surface: 243.905	Volume: 347.125
Hydrophobic surface: 445.98	Hydrophilic surface: 218.502

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.