MMsINC Database Search


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MMsINC code: MMs01682812

Type: Ionized
Formula: C₂₂H₂₈N₂O+2

SMILES:

O(CC#C)c1ccccc1C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O/c1-2-16-25-22-11-7-6-10-20(22)17-23-21-12-14-24(15-13-21)18-19-8-4-3-5-9-19/h1,3-11,21,23H,12-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.891 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.2638	SlogP: 1.54231	Reactive groups: 0

Topological Properties
Globularity: 0.0861091	Sterimol/B1: 2.077	Sterimol/B2: 3.1529	Sterimol/B3: 5.022
Sterimol/B4: 7.95727	Sterimol/L: 17.0632

Surface and Volume Properties
Accessible surface: 627.282	Positive charged surface: 412.263	Negative charged surface: 215.019	Volume: 367.375
Hydrophobic surface: 568.171	Hydrophilic surface: 59.111

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

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:

MMs01682811
ENAMINE-ZINC06600496