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MMsINC code: MMs00994246

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(CN1CCN(CC1)C)c(O)cc2

InChI:

InChI=1/C23H27N3O3/c1-15-6-4-5-7-18(15)24-23(28)21-16(2)29-20-9-8-19(27)17(22(20)21)14-26-12-10-25(3)11-13-26/h4-9,27H,10-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.008 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.83029	SlogP: 4.02134	Reactive groups: 0

Topological Properties
Globularity: 0.27688	Sterimol/B1: 2.16392	Sterimol/B2: 6.12399	Sterimol/B3: 7.02158
Sterimol/B4: 7.26182	Sterimol/L: 12.9713

Surface and Volume Properties
Accessible surface: 637.276	Positive charged surface: 438.58	Negative charged surface: 194.333	Volume: 387.375
Hydrophobic surface: 576.854	Hydrophilic surface: 60.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs00994247
CHEMDIV-ZINC05182687