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MMsINC code: MMs01126682

Type: Ionized
Formula: C₂₄H₃₃N₂O+

SMILES:

O=C(N1CCCC1)C([NH2+]Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C24H32N2O/c1-24(2,3)21-13-11-20(12-14-21)18-25-22(17-19-9-5-4-6-10-19)23(27)26-15-7-8-16-26/h4-6,9-14,22,25H,7-8,15-18H2,1-3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0204 kcal/mol

Physical Properties
Molecular Weight: 365.541 g/mol	logS: -5.5689	SlogP: 3.54757	Reactive groups: 0

Topological Properties
Globularity: 0.0732506	Sterimol/B1: 2.17849	Sterimol/B2: 4.10611	Sterimol/B3: 5.3675
Sterimol/B4: 8.35042	Sterimol/L: 17.3759

Surface and Volume Properties
Accessible surface: 696.797	Positive charged surface: 482.562	Negative charged surface: 214.235	Volume: 400.625
Hydrophobic surface: 618.224	Hydrophilic surface: 78.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01126681
COMGENEX-ZINC00741857