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MAYBRIDGE-ZINC04332944

MMsINC code: MMs02167435

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C23H27N3O/c1-16-12-17(2)20-14-22(25-21(20)13-16)23(27)24-19-8-10-26(11-9-19)15-18-6-4-3-5-7-18/h3-7,12-14,19,25H,8-11,15H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0445 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.11545	SlogP: 3.02844	Reactive groups: 0

Topological Properties
Globularity: 0.0612857	Sterimol/B1: 2.46904	Sterimol/B2: 3.58951	Sterimol/B3: 5.44712
Sterimol/B4: 6.93751	Sterimol/L: 20.0317

Surface and Volume Properties
Accessible surface: 687.324	Positive charged surface: 450.16	Negative charged surface: 231.347	Volume: 381.5
Hydrophobic surface: 602.336	Hydrophilic surface: 84.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02167434
MAYBRIDGE-ZINC04332944