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MMsINC code: MMs03269047

Type: Ionized
Formula: C₂₅H₃₅N₂O₂+

SMILES:

O(C(C)(C)C)C(N1CC[NH+](CC1)CCC(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H34N2O2/c1-25(2,3)29-24(20-21-10-6-4-7-11-21)27-18-16-26(17-19-27)15-14-23(28)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.911 kcal/mol

Physical Properties
Molecular Weight: 395.567 g/mol	logS: -4.32631	SlogP: 2.84377	Reactive groups: 0

Topological Properties
Globularity: 0.0651915	Sterimol/B1: 2.81772	Sterimol/B2: 4.3703	Sterimol/B3: 5.18973
Sterimol/B4: 6.37792	Sterimol/L: 20.9635

Surface and Volume Properties
Accessible surface: 712.975	Positive charged surface: 488.937	Negative charged surface: 224.038	Volume: 431.375
Hydrophobic surface: 618.065	Hydrophilic surface: 94.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03269046
PUBCHEM-ZINC05434545