MMsINC Database Search


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MMsINC code: MMs00296958

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O=C1N(CCN2CCN(CC2)C(=O)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H23N3O3/c29-23(19-6-2-1-3-7-19)27-15-12-26(13-16-27)14-17-28-24(30)20-10-4-8-18-9-5-11-21(22(18)20)25(28)31/h1-11H,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.841 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.69382	SlogP: 2.8938	Reactive groups: 0

Topological Properties
Globularity: 0.045415	Sterimol/B1: 3.19293	Sterimol/B2: 3.45542	Sterimol/B3: 4.3533
Sterimol/B4: 7.11889	Sterimol/L: 19.1929

Surface and Volume Properties
Accessible surface: 671.366	Positive charged surface: 411.005	Negative charged surface: 250.283	Volume: 392.875
Hydrophobic surface: 579.196	Hydrophilic surface: 92.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00296959
ASINEX-ZINC04019273