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PUBCHEM-ZINC06482725

MMsINC code: MMs03759098

Type: Ionized
Formula: C₂₄H₃₃N₂O₃+

SMILES:

Oc1cc2CCC3C4CC(=O)N(CC[NH+]5CCCC5)C(=O)C4(CCC3c2cc1)C

InChI:

InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/p+1/t19-,20-,21-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -4.45923	SlogP: 1.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0705744	Sterimol/B1: 1.99517	Sterimol/B2: 4.15909	Sterimol/B3: 4.69914
Sterimol/B4: 6.76291	Sterimol/L: 20.1494

Surface and Volume Properties
Accessible surface: 660.375	Positive charged surface: 486.68	Negative charged surface: 173.694	Volume: 400.875
Hydrophobic surface: 521.078	Hydrophilic surface: 139.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03759097
PUBCHEM-ZINC06482725