MMsINC Database Search


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MMsINC code: MMs00475275

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CCC(=O)NC(CC)C)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C18H23N3O3/c1-3-12(2)19-16(22)8-9-20-17(23)15-10-13-6-4-5-7-14(13)11-21(15)18(20)24/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,22)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6437 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.79095	SlogP: 1.94667	Reactive groups: 0

Topological Properties
Globularity: 0.0822953	Sterimol/B1: 2.40412	Sterimol/B2: 3.96057	Sterimol/B3: 4.56583
Sterimol/B4: 7.08483	Sterimol/L: 17.489

Surface and Volume Properties
Accessible surface: 598.086	Positive charged surface: 394.055	Negative charged surface: 204.031	Volume: 321.625
Hydrophobic surface: 444.881	Hydrophilic surface: 153.205

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.