MMsINC Database Search


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MMsINC code: MMs02885494

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C\1N(C(C)(C)C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C20H23N3O3/c1-5-10-22-12-13(14-8-6-7-9-16(14)22)11-15-17(24)21-19(26)23(18(15)25)20(2,3)4/h6-9,11-12H,5,10H2,1-4H3,(H,21,24,26)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1215 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.39963	SlogP: 3.578	Reactive groups: 0

Topological Properties
Globularity: 0.0642546	Sterimol/B1: 2.36875	Sterimol/B2: 3.14668	Sterimol/B3: 4.48808
Sterimol/B4: 9.24339	Sterimol/L: 16.238

Surface and Volume Properties
Accessible surface: 606.969	Positive charged surface: 388.15	Negative charged surface: 213.691	Volume: 342.375
Hydrophobic surface: 430.818	Hydrophilic surface: 176.151

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.