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PUBCHEM-ZINC06027226

MMsINC code: MMs03502161

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCNCC1)c1ncccc1

InChI:

InChI=1/C24H27N3O2/c1-28-23-17-20(10-11-22(23)29-18-19-7-3-2-4-8-19)24(21-9-5-6-12-26-21)27-15-13-25-14-16-27/h2-12,17,24-25H,13-16,18H2,1H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.456 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -3.67906	SlogP: 2.6086	Reactive groups: 0

Topological Properties
Globularity: 0.143447	Sterimol/B1: 2.15665	Sterimol/B2: 4.26796	Sterimol/B3: 7.49676
Sterimol/B4: 7.82394	Sterimol/L: 18.2277

Surface and Volume Properties
Accessible surface: 706.787	Positive charged surface: 530.576	Negative charged surface: 176.21	Volume: 403.625
Hydrophobic surface: 654.062	Hydrophilic surface: 52.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03502160
PUBCHEM-ZINC06027226