MMsINC Database Search


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MMsINC code: MMs01034390

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(N(Cc1ccccc1)C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-24(17-18-10-4-2-5-11-18)22(27)20-16-23-26(19-12-6-3-7-13-19)21(20)25-14-8-9-15-25/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.12 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -3.81918	SlogP: 4.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0971269	Sterimol/B1: 2.36813	Sterimol/B2: 3.77319	Sterimol/B3: 4.03869
Sterimol/B4: 8.16062	Sterimol/L: 16.2211

Surface and Volume Properties
Accessible surface: 605.305	Positive charged surface: 363.522	Negative charged surface: 241.783	Volume: 352.875
Hydrophobic surface: 546.792	Hydrophilic surface: 58.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.