MMsINC Database Search


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MMsINC code: MMs01205473

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

o1cccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H18N4O2/c26-21(18-11-6-14-27-18)23-13-12-22-20-16-9-4-5-10-17(16)24-19(25-20)15-7-2-1-3-8-15/h1-11,14H,12-13H2,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.161 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -6.61984	SlogP: 3.7317	Reactive groups: 0

Topological Properties
Globularity: 0.00374292	Sterimol/B1: 2.37405	Sterimol/B2: 2.37639	Sterimol/B3: 2.5539
Sterimol/B4: 11.6322	Sterimol/L: 17.8536

Surface and Volume Properties
Accessible surface: 647.264	Positive charged surface: 353.037	Negative charged surface: 283.155	Volume: 348.125
Hydrophobic surface: 546.233	Hydrophilic surface: 101.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.