MMsINC Database Search


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MMsINC code: MMs02008145

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)CC1CCCCC1

InChI:

InChI=1/C20H22N4O/c25-19(12-15-6-2-1-3-7-15)22-17-9-4-8-16(13-17)18-14-24-11-5-10-21-20(24)23-18/h4-5,8-11,13-15H,1-3,6-7,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6406 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -6.34356	SlogP: 4.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0437199	Sterimol/B1: 2.42652	Sterimol/B2: 3.32791	Sterimol/B3: 4.08872
Sterimol/B4: 9.95955	Sterimol/L: 17.1657

Surface and Volume Properties
Accessible surface: 613.742	Positive charged surface: 417.305	Negative charged surface: 196.436	Volume: 335
Hydrophobic surface: 491.537	Hydrophilic surface: 122.205

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.