MMsINC Database Search


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MMsINC code: MMs01030384

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1cccnc1)Cc1cc(ccc1C)C

InChI:

InChI=1/C25H25N3O2/c1-17-9-10-18(2)20(12-17)16-28-23-8-4-3-7-21(23)22(24(28)25(29)30)15-27-14-19-6-5-11-26-13-19/h3-13,27H,14-16H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.229 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -4.65711	SlogP: 5.48864	Reactive groups: 0

Topological Properties
Globularity: 0.189733	Sterimol/B1: 2.17951	Sterimol/B2: 4.00373	Sterimol/B3: 5.19995
Sterimol/B4: 10.9528	Sterimol/L: 15.3573

Surface and Volume Properties
Accessible surface: 675.764	Positive charged surface: 428.925	Negative charged surface: 242.184	Volume: 397.625
Hydrophobic surface: 561.899	Hydrophilic surface: 113.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.