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MMsINC code: MMs02381419

Type: Neutral
Formula: C₂₂H₂₈N₄O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCO)ccc2NCCNCCO

InChI:

InChI=1/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.586 kcal/mol

Physical Properties
Molecular Weight: 412.49 g/mol	logS: -2.60672	SlogP: 0.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0135571	Sterimol/B1: 2.42386	Sterimol/B2: 2.84439	Sterimol/B3: 2.97356
Sterimol/B4: 12.5403	Sterimol/L: 20.9132

Surface and Volume Properties
Accessible surface: 744.571	Positive charged surface: 565.182	Negative charged surface: 179.389	Volume: 399.125
Hydrophobic surface: 533.902	Hydrophilic surface: 210.669

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02381420
NCID-ZINC03871513