MMsINC Database Search


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MMsINC code: MMs00127770

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2nc(cc2-c2cc(ccc2N1)C)C)C

InChI:

InChI=1/C20H20N4O/c1-12-4-9-18-17(10-12)19-11-13(2)23-24(19)20(22-18)15-5-7-16(8-6-15)21-14(3)25/h4-11,20,22H,1-3H3,(H,21,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.047 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.7008	SlogP: 4.19324	Reactive groups: 0

Topological Properties
Globularity: 0.135888	Sterimol/B1: 2.47935	Sterimol/B2: 2.523	Sterimol/B3: 5.79141
Sterimol/B4: 9.79672	Sterimol/L: 15.9223

Surface and Volume Properties
Accessible surface: 603.287	Positive charged surface: 371.485	Negative charged surface: 231.803	Volume: 329.625
Hydrophobic surface: 506.2	Hydrophilic surface: 97.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.