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ENAMINE-ZINC06882025

MMsINC code: MMs01710553

Type: Ionized
Formula: C₂₄H₃₄N₃O₂+

SMILES:

O=C(NC(C(=O)NCc1ccccc1C[NH+](C)C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H33N3O2/c1-17(26-23(29)18-11-13-21(14-12-18)24(2,3)4)22(28)25-15-19-9-7-8-10-20(19)16-27(5)6/h7-14,17H,15-16H2,1-6H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.692 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.555 g/mol	logS: -5.66533	SlogP: 2.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0428746	Sterimol/B1: 2.05071	Sterimol/B2: 2.87433	Sterimol/B3: 5.64519
Sterimol/B4: 7.79468	Sterimol/L: 20.4644

Surface and Volume Properties
Accessible surface: 732.036	Positive charged surface: 521.404	Negative charged surface: 210.632	Volume: 428
Hydrophobic surface: 547.795	Hydrophilic surface: 184.241

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

MMs01710552
ENAMINE-ZINC06882025