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ENAMINE-ZINC07007356

MMsINC code: MMs01719953

Type: Ionized
Formula: C₂₃H₃₂N₃O₂+

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C([NH+](CC(=O)NC(C)C)CC)C

InChI:

InChI=1/C23H31N3O2/c1-5-26(16-21(27)24-17(2)3)18(4)23(28)25-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,22H,5,16H2,1-4H3,(H,24,27)(H,25,28)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -4.65382	SlogP: 1.8056	Reactive groups: 0

Topological Properties
Globularity: 0.118443	Sterimol/B1: 2.20316	Sterimol/B2: 3.3233	Sterimol/B3: 6.98776
Sterimol/B4: 8.86453	Sterimol/L: 17.6721

Surface and Volume Properties
Accessible surface: 727.085	Positive charged surface: 471.088	Negative charged surface: 255.997	Volume: 411.5
Hydrophobic surface: 588.113	Hydrophilic surface: 138.972

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:

MMs01719952
ENAMINE-ZINC07007356