MMsINC Database Search


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MMsINC code: MMs01763904

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ccncc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H23N3O2/c1-16-4-6-20-14-21(24(29)27-23(20)12-16)15-28(22-7-5-17(2)18(3)13-22)25(30)19-8-10-26-11-9-19/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.322 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.04674	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.195775	Sterimol/B1: 3.42602	Sterimol/B2: 3.71765	Sterimol/B3: 5.40952
Sterimol/B4: 10.6436	Sterimol/L: 15.3267

Surface and Volume Properties
Accessible surface: 663.187	Positive charged surface: 423.956	Negative charged surface: 239.23	Volume: 388.625
Hydrophobic surface: 556.082	Hydrophilic surface: 107.105

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.