MMsINC Database Search


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MMsINC code: MMs00179586

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C21H20N4/c1-12-8-13(2)20-16(9-12)19-10-14(3)24-25(19)21(23-20)17-11-22-18-7-5-4-6-15(17)18/h4-11,21-23H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.256 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.94172	SlogP: 5.02456	Reactive groups: 0

Topological Properties
Globularity: 0.178776	Sterimol/B1: 2.44782	Sterimol/B2: 5.01975	Sterimol/B3: 5.91833
Sterimol/B4: 6.8775	Sterimol/L: 14.8223

Surface and Volume Properties
Accessible surface: 584.747	Positive charged surface: 356.009	Negative charged surface: 223.515	Volume: 327.5
Hydrophobic surface: 510.34	Hydrophilic surface: 74.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.