MMsINC Database Search


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MMsINC code: MMs02178036

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N1c2c(CCC1C)cc1nc(ccc1c2)C)c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-14-8-10-17-13-20-18(12-19(17)22-14)11-9-15(2)23(20)21(24)16-6-4-3-5-7-16/h3-8,10,12-13,15H,9,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.868 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.86366	SlogP: 4.52469	Reactive groups: 0

Topological Properties
Globularity: 0.0464041	Sterimol/B1: 3.53131	Sterimol/B2: 3.64406	Sterimol/B3: 3.94857
Sterimol/B4: 5.55669	Sterimol/L: 16.9516

Surface and Volume Properties
Accessible surface: 546.68	Positive charged surface: 336.027	Negative charged surface: 206.069	Volume: 314.625
Hydrophobic surface: 492.258	Hydrophilic surface: 54.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.