MMsINC Database Search


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MMsINC code: MMs01227403

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1N2C(=NC(Nc3ccccc3)=C1\C=N\C(CC)C)C(=CC=C2)C

InChI:

InChI=1/C20H22N4O/c1-4-15(3)21-13-17-18(22-16-10-6-5-7-11-16)23-19-14(2)9-8-12-24(19)20(17)25/h5-13,15,22H,4H2,1-3H3/b21-13+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6013 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.44345	SlogP: 3.8937	Reactive groups: 0

Topological Properties
Globularity: 0.0819985	Sterimol/B1: 2.32346	Sterimol/B2: 5.76438	Sterimol/B3: 6.10543
Sterimol/B4: 7.89246	Sterimol/L: 14.4898

Surface and Volume Properties
Accessible surface: 599.618	Positive charged surface: 385.735	Negative charged surface: 213.883	Volume: 337.375
Hydrophobic surface: 496.792	Hydrophilic surface: 102.826

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.