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MMsINC code: MMs00795215

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(CCCN1CCN(CC1)Cc1ccccc1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C23H30N2O3/c1-19(26)21-9-10-22(23(17-21)27-2)28-16-6-11-24-12-14-25(15-13-24)18-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.959 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -3.7122	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.0460573	Sterimol/B1: 2.95112	Sterimol/B2: 3.18947	Sterimol/B3: 5.31427
Sterimol/B4: 7.33695	Sterimol/L: 21.1953

Surface and Volume Properties
Accessible surface: 720.148	Positive charged surface: 528.039	Negative charged surface: 192.109	Volume: 393.125
Hydrophobic surface: 656.435	Hydrophilic surface: 63.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00795216
CHEMBRIDGE-ZINC04832750