MMsINC Database Search


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MMsINC code: MMs00043690

Type: Ionized
Formula: C₂₀H₂₈N₂O+2

SMILES:

OC(C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26N2O/c23-20(18-9-5-2-6-10-18)15-21-19-11-13-22(14-12-19)16-17-7-3-1-4-8-17/h1-10,19-21,23H,11-16H2/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8069 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.09223	SlogP: 0.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0624092	Sterimol/B1: 2.52493	Sterimol/B2: 3.41539	Sterimol/B3: 4.23352
Sterimol/B4: 7.40297	Sterimol/L: 17.764

Surface and Volume Properties
Accessible surface: 617.709	Positive charged surface: 436.292	Negative charged surface: 181.417	Volume: 340.375
Hydrophobic surface: 542.054	Hydrophilic surface: 75.655

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

MMs00043689
APOLLO-ZINC00152443