MMsINC Database Search


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MMsINC code: MMs01374041

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-16-12-14-19(15-13-16)23-21(24)20(17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15,20,22H,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.944 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.41959	SlogP: 4.88242	Reactive groups: 0

Topological Properties
Globularity: 0.0799738	Sterimol/B1: 3.49449	Sterimol/B2: 3.94533	Sterimol/B3: 4.08298
Sterimol/B4: 7.38347	Sterimol/L: 17.2971

Surface and Volume Properties
Accessible surface: 605.986	Positive charged surface: 342.777	Negative charged surface: 263.209	Volume: 326.5
Hydrophobic surface: 565.84	Hydrophilic surface: 40.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.