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NCID-ZINC01660244

MMsINC code: MMs02297686

Type: Ionized
Formula: C₃₀H₃₈N₂O+2

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[NH+]1CC2[NH+](C(CC2)C1)CCCc1ccccc1

InChI:

InChI=1/C30H36N2O/c1-4-11-25(12-5-1)13-10-20-32-28-18-19-29(32)24-31(23-28)21-22-33-30(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28-30H,10,13,18-24H2/p+2/t28-,29+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.149 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.647 g/mol	logS: -5.74834	SlogP: 2.83527	Reactive groups: 0

Topological Properties
Globularity: 0.132166	Sterimol/B1: 3.72235	Sterimol/B2: 5.1218	Sterimol/B3: 5.78216
Sterimol/B4: 7.60946	Sterimol/L: 20.7547

Surface and Volume Properties
Accessible surface: 805.049	Positive charged surface: 549.167	Negative charged surface: 255.882	Volume: 481.875
Hydrophobic surface: 778.358	Hydrophilic surface: 26.691

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

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Parent related molecule:

MMs02297685
NCID-ZINC01660244