MMsINC Database Search


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MMsINC code: MMs00523402

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n12nc(cc1-c1c(NC2c2ccc(N(CC)CC)cc2)cccc1)C

InChI:

InChI=1/C21H24N4/c1-4-24(5-2)17-12-10-16(11-13-17)21-22-19-9-7-6-8-18(19)20-14-15(3)23-25(20)21/h6-14,21-22H,4-5H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.733 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -4.59926	SlogP: 4.77262	Reactive groups: 0

Topological Properties
Globularity: 0.133804	Sterimol/B1: 3.0761	Sterimol/B2: 4.01687	Sterimol/B3: 4.67702
Sterimol/B4: 8.52178	Sterimol/L: 13.5941

Surface and Volume Properties
Accessible surface: 615.224	Positive charged surface: 397.85	Negative charged surface: 217.374	Volume: 342.5
Hydrophobic surface: 510.253	Hydrophilic surface: 104.971

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

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Ions/Tautomers related molecules: no related molecules available.