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CHEMDIV-ZINC02087782

MMsINC code: MMs00870544

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC)=CC=3)C(NC)CCc2cc1OC

InChI:

InChI=1/C22H28N2O4/c1-6-24-17-10-8-14-15(12-18(17)25)16(23-2)9-7-13-11-19(26-3)21(27-4)22(28-5)20(13)14/h8,10-12,16,23H,6-7,9H2,1-5H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.608 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -3.83869	SlogP: 2.63247	Reactive groups: 1

Topological Properties
Globularity: 0.160008	Sterimol/B1: 3.40473	Sterimol/B2: 4.32978	Sterimol/B3: 5.37067
Sterimol/B4: 7.61115	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 646.088	Positive charged surface: 535.911	Negative charged surface: 110.178	Volume: 378.875
Hydrophobic surface: 534.668	Hydrophilic surface: 111.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00870545
CHEMDIV-ZINC02087782