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IFLAB-ZINC03865247

MMsINC code: MMs02005636

Type: Ionized
Formula: C₂₈H₃₅N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C28H34N2O2/c1-22-13-14-27(23(2)19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.6 g/mol	logS: -5.32314	SlogP: 3.12874	Reactive groups: 0

Topological Properties
Globularity: 0.042815	Sterimol/B1: 3.71795	Sterimol/B2: 4.56222	Sterimol/B3: 4.89148
Sterimol/B4: 6.82948	Sterimol/L: 21.8186

Surface and Volume Properties
Accessible surface: 794.962	Positive charged surface: 534.548	Negative charged surface: 260.414	Volume: 463.625
Hydrophobic surface: 748.731	Hydrophilic surface: 46.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02005635
IFLAB-ZINC03865247