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MMsINC code: MMs01764591

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(C)C1Cc2c(N(c3c1cccc3)C(=O)N1CCN(CC1)CCO)cccc2

InChI:

InChI=1/C22H27N3O3/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26/h2-9,21,26H,10-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.753 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -3.18433	SlogP: 2.89367	Reactive groups: 0

Topological Properties
Globularity: 0.171307	Sterimol/B1: 2.35034	Sterimol/B2: 2.48132	Sterimol/B3: 7.36135
Sterimol/B4: 8.25096	Sterimol/L: 15.3412

Surface and Volume Properties
Accessible surface: 615.917	Positive charged surface: 459.591	Negative charged surface: 156.326	Volume: 369
Hydrophobic surface: 539.217	Hydrophilic surface: 76.7

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

MMs01764592
IBS-ZINC01254709