MMsINC Database Search


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MMsINC code: MMs01166376

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1)Cc1ccccc1

InChI:

InChI=1/C25H28N4O/c1-3-15-28(2)25-21-18-29(23(30)17-19-10-6-4-7-11-19)16-14-22(21)26-24(27-25)20-12-8-5-9-13-20/h4-13H,3,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.215 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -5.94735	SlogP: 4.38354	Reactive groups: 0

Topological Properties
Globularity: 0.0825369	Sterimol/B1: 2.5492	Sterimol/B2: 3.4807	Sterimol/B3: 5.27939
Sterimol/B4: 11.6239	Sterimol/L: 19.0251

Surface and Volume Properties
Accessible surface: 719.731	Positive charged surface: 488.464	Negative charged surface: 225.542	Volume: 412.875
Hydrophobic surface: 649.561	Hydrophilic surface: 70.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.