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MMsINC code: MMs02473527

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCO)ccc2NCCN(C)C

InChI:

InChI=1/C22H28N4O3/c1-26(2)13-11-25-18-8-7-17(24-10-9-23-12-14-27)19-20(18)22(29)16-6-4-3-5-15(16)21(19)28/h3-8,23-25,27H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.07 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -2.94021	SlogP: 1.4293	Reactive groups: 0

Topological Properties
Globularity: 0.0185597	Sterimol/B1: 2.43393	Sterimol/B2: 3.29617	Sterimol/B3: 3.8221
Sterimol/B4: 11.5101	Sterimol/L: 19.6298

Surface and Volume Properties
Accessible surface: 717.672	Positive charged surface: 556.691	Negative charged surface: 160.981	Volume: 392
Hydrophobic surface: 572.914	Hydrophilic surface: 144.758

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

MMs02473528
NCID-ZINC05545068