MMsINC Database Search


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MMsINC code: MMs01060173

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCc1ncccc1)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

InChI=1/C25H25N3O/c1-17-7-6-8-20(13-17)16-28-19(3)18(2)23-14-21(10-11-24(23)28)25(29)27-15-22-9-4-5-12-26-22/h4-14H,15-16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8153 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.09328	SlogP: 5.47266	Reactive groups: 0

Topological Properties
Globularity: 0.0579645	Sterimol/B1: 2.47131	Sterimol/B2: 3.59052	Sterimol/B3: 5.17659
Sterimol/B4: 8.38436	Sterimol/L: 18.8766

Surface and Volume Properties
Accessible surface: 689.757	Positive charged surface: 417.824	Negative charged surface: 266.564	Volume: 395.875
Hydrophobic surface: 615.012	Hydrophilic surface: 74.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.