MMsINC Database Search


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MMsINC code: MMs02652938

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N(CCc1ncccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-23(16-14-20-9-5-6-15-22-20)21(24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.238 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.57555	SlogP: 4.06327	Reactive groups: 0

Topological Properties
Globularity: 0.0269104	Sterimol/B1: 2.21026	Sterimol/B2: 3.26174	Sterimol/B3: 3.67841
Sterimol/B4: 5.67114	Sterimol/L: 20.6136

Surface and Volume Properties
Accessible surface: 592.099	Positive charged surface: 358.227	Negative charged surface: 224.119	Volume: 326.625
Hydrophobic surface: 556.286	Hydrophilic surface: 35.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.