MMsINC Database Search


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MMsINC code: MMs02815430

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(Cc1c(c2n(-c3c(CCC2)cccc3)c1C)COC(=O)NC)C(=O)NC

InChI:

InChI=1/C20H25N3O4/c1-13-15(11-26-19(24)21-2)16(12-27-20(25)22-3)18-10-6-8-14-7-4-5-9-17(14)23(13)18/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1525 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -2.87885	SlogP: 3.51916	Reactive groups: 0

Topological Properties
Globularity: 0.105693	Sterimol/B1: 2.9339	Sterimol/B2: 3.40555	Sterimol/B3: 4.13353
Sterimol/B4: 9.53274	Sterimol/L: 15.9573

Surface and Volume Properties
Accessible surface: 660.56	Positive charged surface: 490.613	Negative charged surface: 169.946	Volume: 359.125
Hydrophobic surface: 517.994	Hydrophilic surface: 142.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.