MMsINC Database Search


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MMsINC code: MMs02682872

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)NCc1ccccc1

InChI:

InChI=1/C21H20N2O/c24-21(22-16-17-10-4-1-5-11-17)23-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1869 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.90803	SlogP: 4.6373	Reactive groups: 1

Topological Properties
Globularity: 0.109358	Sterimol/B1: 3.30736	Sterimol/B2: 4.49234	Sterimol/B3: 4.93433
Sterimol/B4: 6.65473	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 611.002	Positive charged surface: 346.766	Negative charged surface: 264.236	Volume: 327.125
Hydrophobic surface: 554.309	Hydrophilic surface: 56.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.