MMsINC Database Search


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MMsINC code: MMs01154445

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

O(CCN(C(=O)C)CC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C25H31N3O3/c1-19-8-10-21(11-9-19)17-28(25(30)18-27(20(2)29)14-15-31-3)13-12-22-16-26-24-7-5-4-6-23(22)24/h4-11,16,26H,12-15,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.935 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.23479	SlogP: 3.80889	Reactive groups: 0

Topological Properties
Globularity: 0.0868355	Sterimol/B1: 2.18705	Sterimol/B2: 4.15314	Sterimol/B3: 4.16657
Sterimol/B4: 11.0687	Sterimol/L: 19.3931

Surface and Volume Properties
Accessible surface: 739.463	Positive charged surface: 501.434	Negative charged surface: 232.899	Volume: 433
Hydrophobic surface: 640.497	Hydrophilic surface: 98.966

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.