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CHEMDIV-ZINC06913094

MMsINC code: MMs01060023

Type: Ionized
Formula: C₂₅H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C25H31N3O2/c1-19-20(2)28(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(29)26-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.041 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -4.32343	SlogP: 2.60784	Reactive groups: 0

Topological Properties
Globularity: 0.04931	Sterimol/B1: 2.20428	Sterimol/B2: 3.40394	Sterimol/B3: 4.69925
Sterimol/B4: 8.54237	Sterimol/L: 21.9745

Surface and Volume Properties
Accessible surface: 738.162	Positive charged surface: 530.729	Negative charged surface: 203.379	Volume: 429.125
Hydrophobic surface: 640.669	Hydrophilic surface: 97.493

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

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:

MMs01060022
CHEMDIV-ZINC06913094