MMsINC Database Search


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MMsINC code: MMs00633086

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.549 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.16095	SlogP: 4.54151	Reactive groups: 0

Topological Properties
Globularity: 0.0455645	Sterimol/B1: 3.12904	Sterimol/B2: 3.82344	Sterimol/B3: 4.19813
Sterimol/B4: 5.46503	Sterimol/L: 18.2427

Surface and Volume Properties
Accessible surface: 597.884	Positive charged surface: 391.171	Negative charged surface: 206.713	Volume: 325.375
Hydrophobic surface: 553.77	Hydrophilic surface: 44.114

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.