MMsINC Database Search


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MMsINC code: MMs03240759

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C21H20N4/c1-24(2)18-14-12-17(13-15-18)21(16-8-4-3-5-9-16)25-20-11-7-6-10-19(20)22-23-25/h3-15,21H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.375 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.51388	SlogP: 4.2305	Reactive groups: 0

Topological Properties
Globularity: 0.18841	Sterimol/B1: 2.74025	Sterimol/B2: 4.64738	Sterimol/B3: 5.33062
Sterimol/B4: 7.85753	Sterimol/L: 14.8818

Surface and Volume Properties
Accessible surface: 593.88	Positive charged surface: 364.766	Negative charged surface: 229.114	Volume: 333.625
Hydrophobic surface: 553.38	Hydrophilic surface: 40.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.