MMsINC Database Search


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MMsINC code: MMs03084227

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(C=C(C=C2)C)c1NC1CCCC1

InChI:

InChI=1/C21H22N4/c1-14-10-11-19-24-20(17-12-22-18-9-5-4-8-16(17)18)21(25(19)13-14)23-15-6-2-3-7-15/h4-5,8-13,15,22-23H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.793 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -4.38139	SlogP: 5.2735	Reactive groups: 0

Topological Properties
Globularity: 0.0297817	Sterimol/B1: 3.2545	Sterimol/B2: 3.41793	Sterimol/B3: 3.47631
Sterimol/B4: 8.25503	Sterimol/L: 15.3981

Surface and Volume Properties
Accessible surface: 584.527	Positive charged surface: 354.161	Negative charged surface: 219.385	Volume: 332.25
Hydrophobic surface: 517.19	Hydrophilic surface: 67.337

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

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Ions/Tautomers related molecules: no related molecules available.