MMsINC Database Search


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MMsINC code: MMs01380521

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2CCCCC2C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13-8-6-7-11-20(13)15(22)12-21-16(23)18(2,19-17(21)24)14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,19,24)/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7394 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.27754	SlogP: 2.1661	Reactive groups: 0

Topological Properties
Globularity: 0.0789222	Sterimol/B1: 2.11986	Sterimol/B2: 3.18571	Sterimol/B3: 4.94954
Sterimol/B4: 6.64473	Sterimol/L: 16.1419

Surface and Volume Properties
Accessible surface: 568.84	Positive charged surface: 375.908	Negative charged surface: 192.932	Volume: 318
Hydrophobic surface: 442.976	Hydrophilic surface: 125.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.