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CHEMDIV-ZINC03907553

MMsINC code: MMs00919663

Type: Ionized
Formula: C₂₅H₃₆NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCCC)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C25H35NO2/c1-3-5-15-25(27,23-13-11-21(4-2)12-14-23)24(22-9-7-6-8-10-22)20-26-16-18-28-19-17-26/h6-14,24,27H,3-5,15-20H2,1-2H3/p+1/t24-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.568 g/mol	logS: -5.57337	SlogP: 3.63717	Reactive groups: 0

Topological Properties
Globularity: 0.14243	Sterimol/B1: 2.35132	Sterimol/B2: 3.77143	Sterimol/B3: 3.93208
Sterimol/B4: 12.3251	Sterimol/L: 16.1955

Surface and Volume Properties
Accessible surface: 692.809	Positive charged surface: 526.447	Negative charged surface: 166.362	Volume: 420.75
Hydrophobic surface: 607.277	Hydrophilic surface: 85.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00919662
CHEMDIV-ZINC03907553