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MMsINC code: MMs00674828

Type: Neutral
Formula: C₂₄H₃₃N₃O

SMILES:

O(CC)c1ccc(cc1)CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C24H33N3O/c1-2-28-24-10-8-21(9-11-24)20-25-14-12-23(13-15-25)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-11,23H,2,12-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.53 kcal/mol

Physical Properties
Molecular Weight: 379.548 g/mol	logS: -3.95478	SlogP: 4.1383	Reactive groups: 0

Topological Properties
Globularity: 0.0581108	Sterimol/B1: 2.12034	Sterimol/B2: 3.67569	Sterimol/B3: 4.0285
Sterimol/B4: 8.98267	Sterimol/L: 20.8317

Surface and Volume Properties
Accessible surface: 699.343	Positive charged surface: 516.82	Negative charged surface: 182.524	Volume: 401.25
Hydrophobic surface: 649.78	Hydrophilic surface: 49.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00674829
CHEMBRIDGE-ZINC01157823