MMsINC Database Search


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MMsINC code: MMs03863736

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H20N4O/c1-15-14-17(16-6-2-3-7-18(16)22-15)20(25)24-12-10-23(11-13-24)19-8-4-5-9-21-19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.242 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -3.25066	SlogP: 2.90062	Reactive groups: 0

Topological Properties
Globularity: 0.139522	Sterimol/B1: 1.969	Sterimol/B2: 3.52612	Sterimol/B3: 4.83592
Sterimol/B4: 8.92528	Sterimol/L: 15.6093

Surface and Volume Properties
Accessible surface: 584.168	Positive charged surface: 393.276	Negative charged surface: 186.578	Volume: 324.25
Hydrophobic surface: 520.627	Hydrophilic surface: 63.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.