MMsINC Database Search


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MMsINC code: MMs01078725

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C1Nc2c(ccc3c2cccc3)C(C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H20N2O/c1-23(2)16-10-7-15(8-11-16)19-13-20(24)22-21-17-6-4-3-5-14(17)9-12-18(19)21/h3-12,19H,13H2,1-2H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.122 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.10051	SlogP: 4.3799	Reactive groups: 0

Topological Properties
Globularity: 0.179829	Sterimol/B1: 3.42289	Sterimol/B2: 4.08975	Sterimol/B3: 5.05759
Sterimol/B4: 6.53228	Sterimol/L: 15.4022

Surface and Volume Properties
Accessible surface: 563.658	Positive charged surface: 357.892	Negative charged surface: 193.911	Volume: 317
Hydrophobic surface: 509.892	Hydrophilic surface: 53.766

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.