MMsINC Database Search


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MMsINC code: MMs01255607

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccccc1C(C)C)Cc1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-17(2)19-12-8-9-15-22(19)26-24(29)23-20-13-6-7-14-21(20)25(30)28(27-23)16-18-10-4-3-5-11-18/h3-15,17H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.912 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -7.0407	SlogP: 5.0752	Reactive groups: 0

Topological Properties
Globularity: 0.121059	Sterimol/B1: 3.21344	Sterimol/B2: 4.13366	Sterimol/B3: 4.39125
Sterimol/B4: 9.83404	Sterimol/L: 15.4895

Surface and Volume Properties
Accessible surface: 674.15	Positive charged surface: 394.916	Negative charged surface: 279.233	Volume: 393.875
Hydrophobic surface: 572.304	Hydrophilic surface: 101.846

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.