MMsINC Database Search


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MMsINC code: MMs00334100

Type: Neutral
Formula: C₂₅H₂₇N₃O₃

SMILES:

O=C(C(=O)N(CC)CC)c1c2c(n(c1)CC(=O)N1CCc3c(C1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.506 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -4.61305	SlogP: 3.81007	Reactive groups: 0

Topological Properties
Globularity: 0.0743769	Sterimol/B1: 2.56855	Sterimol/B2: 2.90304	Sterimol/B3: 5.46283
Sterimol/B4: 11.2906	Sterimol/L: 17.8444

Surface and Volume Properties
Accessible surface: 720.117	Positive charged surface: 462.62	Negative charged surface: 251.816	Volume: 411.875
Hydrophobic surface: 607.112	Hydrophilic surface: 113.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.