MMsINC Database Search


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MMsINC code: MMs01633431

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C21H22N4O2/c26-20(14-25-15-22-19-7-3-2-6-18(19)21(25)27)23-16-8-10-17(11-9-16)24-12-4-1-5-13-24/h2-3,6-11,15H,1,4-5,12-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.781 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.65973	SlogP: 3.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0578117	Sterimol/B1: 2.55512	Sterimol/B2: 2.68073	Sterimol/B3: 5.76109
Sterimol/B4: 6.12524	Sterimol/L: 19.6025

Surface and Volume Properties
Accessible surface: 635.158	Positive charged surface: 432.4	Negative charged surface: 202.758	Volume: 349.375
Hydrophobic surface: 515.372	Hydrophilic surface: 119.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.