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PUBCHEM-ZINC06079436

MMsINC code: MMs03532001

Type: Ionized
Formula: C₂₆H₃₃N₃O₂+2

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCC[NH2+]CC1)c1ncc(cc1)C

InChI:

InChI=1/C26H31N3O2/c1-20-9-11-23(28-18-20)26(29-15-6-13-27-14-16-29)22-10-12-24(25(17-22)30-2)31-19-21-7-4-3-5-8-21/h3-5,7-12,17-18,26-27H,6,13-16,19H2,1-2H3/p+2/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.569 g/mol	logS: -4.01691	SlogP: 2.28092	Reactive groups: 0

Topological Properties
Globularity: 0.104587	Sterimol/B1: 2.44852	Sterimol/B2: 2.57993	Sterimol/B3: 6.51351
Sterimol/B4: 10.328	Sterimol/L: 18.4815

Surface and Volume Properties
Accessible surface: 748.478	Positive charged surface: 569.611	Negative charged surface: 178.867	Volume: 441.375
Hydrophobic surface: 674.174	Hydrophilic surface: 74.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03532000
PUBCHEM-ZINC06079436