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MMsINC code: MMs02067103

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H27N3O3/c1-13(2)14-4-6-15(7-5-14)19-17(22)12-16(18(23)24)21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.766 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.91371	SlogP: 1.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0914381	Sterimol/B1: 2.57334	Sterimol/B2: 4.9825	Sterimol/B3: 5.07472
Sterimol/B4: 5.78179	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 609.571	Positive charged surface: 462.114	Negative charged surface: 147.457	Volume: 333.25
Hydrophobic surface: 462.545	Hydrophilic surface: 147.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02067104
IFLAB-ZINC04939518