MMsINC Database Search


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MMsINC code: MMs00334399

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C22H24N2O2/c1-17-3-5-19(6-4-17)16-26-21-8-7-20(13-22(21)25-2)15-24-14-18-9-11-23-12-10-18/h3-13,24H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8574 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.95333	SlogP: 4.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0733959	Sterimol/B1: 3.44338	Sterimol/B2: 4.58491	Sterimol/B3: 5.13764
Sterimol/B4: 5.30967	Sterimol/L: 20.2505

Surface and Volume Properties
Accessible surface: 688.464	Positive charged surface: 506.771	Negative charged surface: 181.693	Volume: 367.375
Hydrophobic surface: 630.658	Hydrophilic surface: 57.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334398
ASINEX-ZINC04413621