MMsINC Database Search


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MMsINC code: MMs00170585

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18-11-13-20(14-12-18)24-21-9-5-6-10-22(21)25(30)28(27-24)16-15-23(29)26-17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.185 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.14967	SlogP: 4.17612	Reactive groups: 0

Topological Properties
Globularity: 0.0490655	Sterimol/B1: 2.39336	Sterimol/B2: 3.68134	Sterimol/B3: 4.47507
Sterimol/B4: 10.8188	Sterimol/L: 19.0446

Surface and Volume Properties
Accessible surface: 715.236	Positive charged surface: 424.025	Negative charged surface: 291.211	Volume: 394
Hydrophobic surface: 622.641	Hydrophilic surface: 92.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.