MMsINC Database Search


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MMsINC code: MMs01820970

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2Cc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C25H25N3O/c1-25(2)14-20-21(15-26)24(27-16-19-11-7-4-8-12-19)28-23(22(20)17-29-25)13-18-9-5-3-6-10-18/h3-12H,13-14,16-17H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.101 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.26363	SlogP: 5.54022	Reactive groups: 0

Topological Properties
Globularity: 0.0960036	Sterimol/B1: 2.59024	Sterimol/B2: 4.42475	Sterimol/B3: 5.27552
Sterimol/B4: 8.18159	Sterimol/L: 16.8055

Surface and Volume Properties
Accessible surface: 668.913	Positive charged surface: 409.229	Negative charged surface: 259.684	Volume: 391.875
Hydrophobic surface: 530.147	Hydrophilic surface: 138.766

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.