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CHEMBRIDGE-ZINC04276577

MMsINC code: MMs00767207

Type: Ionized
Formula: C₂₇H₃₃N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C27H32N2O2/c1-22-9-8-14-26(19-22)31-21-25(30)20-28-15-17-29(18-16-28)27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,19,25,27,30H,15-18,20-21H2,1H3/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.463 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.573 g/mol	logS: -5.16267	SlogP: 2.82032	Reactive groups: 0

Topological Properties
Globularity: 0.0428793	Sterimol/B1: 3.34697	Sterimol/B2: 4.73589	Sterimol/B3: 4.73748
Sterimol/B4: 6.98368	Sterimol/L: 21.1382

Surface and Volume Properties
Accessible surface: 767.035	Positive charged surface: 508.927	Negative charged surface: 258.108	Volume: 443.875
Hydrophobic surface: 716.333	Hydrophilic surface: 50.702

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:

MMs00767206
CHEMBRIDGE-ZINC04276577