MMsINC Database Search


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MMsINC code: MMs01751444

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCc3c(C2)cccc3)c2c1cc(cc2)C

InChI:

InChI=1/C20H18N4/c1-13-6-7-16-17(10-13)23-19-18(16)21-12-22-20(19)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10,12,23H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2278 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.05748	SlogP: 4.24859	Reactive groups: 0

Topological Properties
Globularity: 0.032398	Sterimol/B1: 2.95724	Sterimol/B2: 3.07439	Sterimol/B3: 3.48552
Sterimol/B4: 8.59191	Sterimol/L: 16.048

Surface and Volume Properties
Accessible surface: 562.436	Positive charged surface: 360.667	Negative charged surface: 196.757	Volume: 309.125
Hydrophobic surface: 475.474	Hydrophilic surface: 86.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.