MMsINC Database Search


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MMsINC code: MMs03837100

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O(Cc1ccccc1)c1ccccc1C[NH2+]Cc1ccncc1

InChI:

InChI=1/C20H20N2O/c1-2-6-18(7-3-1)16-23-20-9-5-4-8-19(20)15-22-14-17-10-12-21-13-11-17/h1-13,22H,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8559 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -3.42903	SlogP: 3.7234	Reactive groups: 0

Topological Properties
Globularity: 0.148837	Sterimol/B1: 2.23932	Sterimol/B2: 3.49873	Sterimol/B3: 4.09655
Sterimol/B4: 8.43455	Sterimol/L: 13.7437

Surface and Volume Properties
Accessible surface: 548.026	Positive charged surface: 377.069	Negative charged surface: 170.957	Volume: 323.625
Hydrophobic surface: 501.995	Hydrophilic surface: 46.031

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

MMs03837099
PUBCHEM-ZINC06671816