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MMsINC code: MMs00994258

Type: Neutral
Formula: C₂₂H₃₁N₃O₃

SMILES:

o1c2c(c(C(=O)NC3CCCC3)c1C)c(CN1CCN(CC1)CC)c(O)cc2

InChI:

InChI=1/C22H31N3O3/c1-3-24-10-12-25(13-11-24)14-17-18(26)8-9-19-21(17)20(15(2)28-19)22(27)23-16-6-4-5-7-16/h8-9,16,26H,3-7,10-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0788 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -4.12909	SlogP: 3.52312	Reactive groups: 0

Topological Properties
Globularity: 0.157172	Sterimol/B1: 3.17655	Sterimol/B2: 4.23112	Sterimol/B3: 5.3168
Sterimol/B4: 9.22992	Sterimol/L: 16.0761

Surface and Volume Properties
Accessible surface: 651.529	Positive charged surface: 481.248	Negative charged surface: 166.113	Volume: 387.75
Hydrophobic surface: 552.763	Hydrophilic surface: 98.766

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

MMs00994259
CHEMDIV-ZINC05182702