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MMsINC code: MMs01132428

Type: Neutral
Formula: C₂₃H₃₅N₃O₃

SMILES:

O1CCN(CC1)CCN(Cc1n(ccc1)Cc1cc(OC)ccc1)C(CO)(C)C

InChI:

InChI=1/C23H35N3O3/c1-23(2,19-27)26(11-10-24-12-14-29-15-13-24)18-21-7-5-9-25(21)17-20-6-4-8-22(16-20)28-3/h4-9,16,27H,10-15,17-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.842 kcal/mol

Physical Properties
Molecular Weight: 401.551 g/mol	logS: -2.20601	SlogP: 2.9829	Reactive groups: 0

Topological Properties
Globularity: 0.0745329	Sterimol/B1: 1.99176	Sterimol/B2: 3.15196	Sterimol/B3: 5.70143
Sterimol/B4: 8.27663	Sterimol/L: 17.8791

Surface and Volume Properties
Accessible surface: 682.477	Positive charged surface: 522.597	Negative charged surface: 159.88	Volume: 415.25
Hydrophobic surface: 566.392	Hydrophilic surface: 116.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01132429
COMGENEX-ZINC04357872