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PUBCHEM-ZINC06417937

MMsINC code: MMs03719116

Type: Ionized
Formula: C₂₅H₃₃N₃O₂+2

SMILES:

O(CC[NH+](CC)CC)c1cc2c(cc1OC)CC[NH2+]C2c1cc2c(cc1)cncc2

InChI:

InChI=1/C25H31N3O2/c1-4-28(5-2)12-13-30-24-16-22-19(15-23(24)29-3)9-11-27-25(22)20-6-7-21-17-26-10-8-18(21)14-20/h6-8,10,14-17,25,27H,4-5,9,11-13H2,1-3H3/p+2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.889 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -4.30118	SlogP: 1.85127	Reactive groups: 0

Topological Properties
Globularity: 0.103101	Sterimol/B1: 2.56311	Sterimol/B2: 4.33396	Sterimol/B3: 6.16288
Sterimol/B4: 9.27268	Sterimol/L: 16.0074

Surface and Volume Properties
Accessible surface: 732.899	Positive charged surface: 588.447	Negative charged surface: 135.179	Volume: 426.875
Hydrophobic surface: 616.358	Hydrophilic surface: 116.541

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:

MMs03719115
PUBCHEM-ZINC06417937