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CHEMDIV-ZINC06912573

MMsINC code: MMs01059938

Type: Ionized
Formula: C₂₅H₃₂N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C25H31N3O/c1-4-28-19(3)18(2)23-16-21(10-11-24(23)28)25(29)26-22-12-14-27(15-13-22)17-20-8-6-5-7-9-20/h5-11,16,22H,4,12-15,17H2,1-3H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.551 g/mol	logS: -4.70977	SlogP: 3.78814	Reactive groups: 0

Topological Properties
Globularity: 0.0456584	Sterimol/B1: 2.38725	Sterimol/B2: 4.26331	Sterimol/B3: 4.53384
Sterimol/B4: 7.41136	Sterimol/L: 20.3245

Surface and Volume Properties
Accessible surface: 720.112	Positive charged surface: 489.219	Negative charged surface: 224.649	Volume: 417
Hydrophobic surface: 636.934	Hydrophilic surface: 83.178

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

MMs01059937
CHEMDIV-ZINC06912573