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MMsINC code: MMs01701348

Type: Tautomer
Formula: C₂₃H₃₁N₃O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CN1CCN(CC1)c1cccc(C)c1C)CC

InChI:

InChI=1/C23H31N3O3/c1-6-29-23(28)21-17(4)22(24-18(21)5)20(27)14-25-10-12-26(13-11-25)19-9-7-8-15(2)16(19)3/h7-9,24H,6,10-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.138 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -3.8716	SlogP: 3.42998	Reactive groups: 0

Topological Properties
Globularity: 0.0367371	Sterimol/B1: 3.06285	Sterimol/B2: 3.17001	Sterimol/B3: 4.51024
Sterimol/B4: 6.49667	Sterimol/L: 22.396

Surface and Volume Properties
Accessible surface: 726.894	Positive charged surface: 502.459	Negative charged surface: 224.435	Volume: 405.75
Hydrophobic surface: 613.522	Hydrophilic surface: 113.372

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

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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Parent related molecule:

MMs01701347
ENAMINE-ZINC06831634