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MMsINC code: MMs01165160

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)C(CC)C

InChI:

InChI=1/C18H27N3O3/c1-4-11-21(18(24)14(3)5-2)13-17(23)19-12-16(22)20-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,19,23)(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.485 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.28122	SlogP: 2.026	Reactive groups: 0

Topological Properties
Globularity: 0.0636434	Sterimol/B1: 2.15861	Sterimol/B2: 3.18101	Sterimol/B3: 3.97414
Sterimol/B4: 10.3772	Sterimol/L: 17.6182

Surface and Volume Properties
Accessible surface: 648.753	Positive charged surface: 435.223	Negative charged surface: 213.53	Volume: 341.375
Hydrophobic surface: 477.632	Hydrophilic surface: 171.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.