MMsINC Database Search


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MMsINC code: MMs02004474

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CCCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2)C

InChI:

InChI=1/C20H25N3O4/c1-27-12-6-9-21-20(26)19(25)16-13-23(17-8-3-2-7-15(16)17)14-18(24)22-10-4-5-11-22/h2-3,7-8,13H,4-6,9-12,14H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5746 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -3.00964	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0281728	Sterimol/B1: 3.30605	Sterimol/B2: 3.42794	Sterimol/B3: 3.69773
Sterimol/B4: 9.41042	Sterimol/L: 20.4737

Surface and Volume Properties
Accessible surface: 684.892	Positive charged surface: 499.74	Negative charged surface: 179.176	Volume: 362.5
Hydrophobic surface: 565.142	Hydrophilic surface: 119.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.