MMsINC Database Search


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MMsINC code: MMs01260274

Type: Neutral
Formula: C₂₅H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)N(CC=C)CC=C)C(=O)NC1(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C25H27N3O3/c1-5-15-27(16-6-2)22(29)17-28-23(30)25(26-24(28)31,20-11-7-18(3)8-12-20)21-13-9-19(4)10-14-21/h5-14H,1-2,15-17H2,3-4H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4299 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -5.57717	SlogP: 3.61094	Reactive groups: 0

Topological Properties
Globularity: 0.127233	Sterimol/B1: 2.21035	Sterimol/B2: 3.46513	Sterimol/B3: 5.90699
Sterimol/B4: 11.4681	Sterimol/L: 17.3306

Surface and Volume Properties
Accessible surface: 725.302	Positive charged surface: 417.058	Negative charged surface: 308.244	Volume: 419.25
Hydrophobic surface: 532.216	Hydrophilic surface: 193.086

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.