MMsINC Database Search


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MMsINC code: MMs00865885

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1NCC(C)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N4/c1-16(2)13-24-22-21-20(18-7-5-4-6-8-18)14-27(23(21)26-15-25-22)19-11-9-17(3)10-12-19/h4-12,14-16H,13H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0029 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -7.27134	SlogP: 5.46382	Reactive groups: 0

Topological Properties
Globularity: 0.0444201	Sterimol/B1: 3.22814	Sterimol/B2: 3.50767	Sterimol/B3: 5.35245
Sterimol/B4: 6.53144	Sterimol/L: 18.1959

Surface and Volume Properties
Accessible surface: 640.861	Positive charged surface: 415.033	Negative charged surface: 220.653	Volume: 370.375
Hydrophobic surface: 538.185	Hydrophilic surface: 102.676

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.