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MMsINC code: MMs03017943

Type: Neutral
Formula: C₂₄H₃₃N₅O

SMILES:

O(CCCN)c1ccc(cc1CNCCN1CCNCC1)-c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C24H33N5O/c25-7-1-15-30-24-5-3-20(19-2-4-23-21(16-19)6-8-28-23)17-22(24)18-27-11-14-29-12-9-26-10-13-29/h2-6,8,16-17,26-28H,1,7,9-15,18,25H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.389 kcal/mol

Physical Properties
Molecular Weight: 407.562 g/mol	logS: -3.59884	SlogP: 2.8237	Reactive groups: 0

Topological Properties
Globularity: 0.0351025	Sterimol/B1: 2.92412	Sterimol/B2: 3.59254	Sterimol/B3: 4.12426
Sterimol/B4: 11.4968	Sterimol/L: 20.4864

Surface and Volume Properties
Accessible surface: 771.142	Positive charged surface: 572.003	Negative charged surface: 182.256	Volume: 421.875
Hydrophobic surface: 600.657	Hydrophilic surface: 170.485

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03017944
PUBCHEM-ZINC03589877