MMsINC Database Search


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MMsINC code: MMs00372803

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C20H20N4O/c1-14-8-10-17(11-9-14)18-12-19(16-6-4-3-5-7-16)24-20(21-13-22-24)23(18)15(2)25/h3-11,13,18-19H,12H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.692 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.94292	SlogP: 3.86482	Reactive groups: 0

Topological Properties
Globularity: 0.131665	Sterimol/B1: 2.57253	Sterimol/B2: 3.68198	Sterimol/B3: 4.65657
Sterimol/B4: 7.76913	Sterimol/L: 15.2657

Surface and Volume Properties
Accessible surface: 576.006	Positive charged surface: 373.384	Negative charged surface: 202.622	Volume: 328.25
Hydrophobic surface: 497.835	Hydrophilic surface: 78.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.