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NCID-ZINC04773561

MMsINC code: MMs02403372

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O=C1c2c(cccc2NC(CCC[NH+](CC)CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H28N2O2/c1-4-25(5-2)15-9-10-16(3)24-20-14-8-13-19-21(20)23(27)18-12-7-6-11-17(18)22(19)26/h6-8,11-14,16,24H,4-5,9-10,15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7685 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.94013	SlogP: 2.9673	Reactive groups: 0

Topological Properties
Globularity: 0.187242	Sterimol/B1: 2.16044	Sterimol/B2: 4.92174	Sterimol/B3: 6.59961
Sterimol/B4: 7.2509	Sterimol/L: 15.1298

Surface and Volume Properties
Accessible surface: 673.139	Positive charged surface: 454.556	Negative charged surface: 218.583	Volume: 381.625
Hydrophobic surface: 538.994	Hydrophilic surface: 134.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02403371
NCID-ZINC04773561