MMsINC Database Search


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MMsINC code: MMs03172848

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

O(CCN(C(=O)CC)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6315 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -3.96264	SlogP: 3.89057	Reactive groups: 0

Topological Properties
Globularity: 0.217079	Sterimol/B1: 2.12863	Sterimol/B2: 5.55979	Sterimol/B3: 7.65061
Sterimol/B4: 8.8567	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 742.053	Positive charged surface: 503.991	Negative charged surface: 233.709	Volume: 431
Hydrophobic surface: 628.596	Hydrophilic surface: 113.457

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.