MMsINC Database Search


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MMsINC code: MMs00984334

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-16-10-11-17(2)19(14-16)22-21(24)20(23-12-6-7-13-23)15-18-8-4-3-5-9-18/h3-14,20H,15H2,1-2H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4325 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.1823	SlogP: 4.62291	Reactive groups: 0

Topological Properties
Globularity: 0.153482	Sterimol/B1: 2.11748	Sterimol/B2: 4.93411	Sterimol/B3: 5.07055
Sterimol/B4: 7.42174	Sterimol/L: 16.4843

Surface and Volume Properties
Accessible surface: 595	Positive charged surface: 354.229	Negative charged surface: 240.771	Volume: 333.5
Hydrophobic surface: 560.112	Hydrophilic surface: 34.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.