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MMsINC code: MMs00843355

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C19H27N3O3/c1-15-2-4-16(5-3-15)14-22-17(6-7-18(22)23)19(24)20-8-9-21-10-12-25-13-11-21/h2-5,17H,6-14H2,1H3,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3629 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.49341	SlogP: 1.20082	Reactive groups: 0

Topological Properties
Globularity: 0.0718619	Sterimol/B1: 2.36212	Sterimol/B2: 2.4512	Sterimol/B3: 4.85874
Sterimol/B4: 9.67667	Sterimol/L: 17.6033

Surface and Volume Properties
Accessible surface: 637.978	Positive charged surface: 476.79	Negative charged surface: 161.188	Volume: 345.875
Hydrophobic surface: 551.006	Hydrophilic surface: 86.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00843356
CHEMDIV-ZINC00220547