MMsINC Database Search


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MMsINC code: MMs03240906

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(Cc1ccccc1)c1ccc(NC)cc1

InChI:

InChI=1/C21H20N4/c1-22-18-13-11-17(12-14-18)21(15-16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23-24-25/h2-14,21-22H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0845 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.4444	SlogP: 4.40057	Reactive groups: 0

Topological Properties
Globularity: 0.144239	Sterimol/B1: 3.15187	Sterimol/B2: 4.79914	Sterimol/B3: 5.06712
Sterimol/B4: 5.87458	Sterimol/L: 16.1111

Surface and Volume Properties
Accessible surface: 589.648	Positive charged surface: 360.643	Negative charged surface: 229.006	Volume: 335
Hydrophobic surface: 527.46	Hydrophilic surface: 62.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.