MMsINC Database Search


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MMsINC code: MMs02305027

Type: Ionized
Formula: C₂₁H₂₃N₂+

SMILES:

[NH3+]CC(NCc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2/c22-17-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)23-16-18-10-4-1-5-11-18/h1-15,23H,16-17,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4646 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -4.32815	SlogP: 3.5398	Reactive groups: 0

Topological Properties
Globularity: 0.305874	Sterimol/B1: 3.28885	Sterimol/B2: 4.37921	Sterimol/B3: 5.56369
Sterimol/B4: 7.11871	Sterimol/L: 14.6036

Surface and Volume Properties
Accessible surface: 574.23	Positive charged surface: 357.649	Negative charged surface: 216.581	Volume: 334.375
Hydrophobic surface: 510.546	Hydrophilic surface: 63.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02305025
NCID-ZINC01668934