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PUBCHEM-ZINC03738175

MMsINC code: MMs03065184

Type: Ionized
Formula: C₂₅H₃₅N₃O₂+2

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C25H33N3O2/c1-5-28(6-2)13-14-30-22-10-8-18(16-23(22)29-4)24-25-19(11-12-26-24)20-15-17(3)7-9-21(20)27-25/h7-10,15-16,24,26-27H,5-6,11-14H2,1-4H3/p+2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -4.59818	SlogP: 2.09279	Reactive groups: 0

Topological Properties
Globularity: 0.0702759	Sterimol/B1: 2.52259	Sterimol/B2: 3.44181	Sterimol/B3: 5.0524
Sterimol/B4: 8.30139	Sterimol/L: 20.1792

Surface and Volume Properties
Accessible surface: 755.829	Positive charged surface: 592.955	Negative charged surface: 157.697	Volume: 436.625
Hydrophobic surface: 636.087	Hydrophilic surface: 119.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03065183
PUBCHEM-ZINC03738175