MMsINC Database Search


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MMsINC code: MMs02276226

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

Oc1ccccc1\C=N\CCN(CC\N=C\c1ccccc1O)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c28-23-12-6-4-8-20(23)18-25-14-16-27(22-10-2-1-3-11-22)17-15-26-19-21-9-5-7-13-24(21)29/h1-13,18-19,28-29H,14-17H2/b25-18+,26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.499 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -4.37883	SlogP: 4.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0222569	Sterimol/B1: 2.56479	Sterimol/B2: 3.08893	Sterimol/B3: 3.09134
Sterimol/B4: 10.5414	Sterimol/L: 20.9921

Surface and Volume Properties
Accessible surface: 719.945	Positive charged surface: 462.292	Negative charged surface: 257.652	Volume: 397.125
Hydrophobic surface: 607.246	Hydrophilic surface: 112.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.