MMsINC Database Search


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MMsINC code: MMs01036844

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(CCC1)CCCN1C=Nc2c([nH]c3c2cc(cc3)C)C1=O

InChI:

InChI=1/C18H20N4O2/c1-12-5-6-14-13(10-12)16-17(20-14)18(24)22(11-19-16)9-3-8-21-7-2-4-15(21)23/h5-6,10-11,20H,2-4,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8413 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.39936	SlogP: 2.60442	Reactive groups: 0

Topological Properties
Globularity: 0.0734676	Sterimol/B1: 2.49183	Sterimol/B2: 3.92004	Sterimol/B3: 4.63755
Sterimol/B4: 5.94386	Sterimol/L: 17.9696

Surface and Volume Properties
Accessible surface: 594.524	Positive charged surface: 398.49	Negative charged surface: 190.406	Volume: 312.375
Hydrophobic surface: 454.797	Hydrophilic surface: 139.727

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.