MMsINC Database Search


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MMsINC code: MMs03044195

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1n(c2NCCCCc2c1-c1ccncc1)-c1ccccc1C(C)C

InChI:

InChI=1/C21H24N4/c1-15(2)17-7-3-4-9-19(17)25-21-18(8-5-6-12-23-21)20(24-25)16-10-13-22-14-11-16/h3-4,7,9-11,13-15,23H,5-6,8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.733 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -4.56187	SlogP: 4.80587	Reactive groups: 0

Topological Properties
Globularity: 0.14549	Sterimol/B1: 3.6013	Sterimol/B2: 3.9421	Sterimol/B3: 4.17746
Sterimol/B4: 8.56698	Sterimol/L: 14.1676

Surface and Volume Properties
Accessible surface: 585.114	Positive charged surface: 414.068	Negative charged surface: 171.046	Volume: 341.875
Hydrophobic surface: 499.779	Hydrophilic surface: 85.335

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.