MMsINC Database Search


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MMsINC code: MMs00583993

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.74 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.1565	SlogP: 4.24364	Reactive groups: 0

Topological Properties
Globularity: 0.0410301	Sterimol/B1: 3.3363	Sterimol/B2: 4.15342	Sterimol/B3: 4.30425
Sterimol/B4: 4.40502	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 613.05	Positive charged surface: 401.085	Negative charged surface: 211.965	Volume: 325.25
Hydrophobic surface: 554.108	Hydrophilic surface: 58.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.