MMsINC Database Search


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MMsINC code: MMs02573496

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

Oc1c(cc(cc1C)C)C=1NNC(C=1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O/c1-13-10-14(2)21(24)18(11-13)20-12-19(22-23-20)17-9-5-7-15-6-3-4-8-16(15)17/h3-12,19,22-24H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.886 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.27953	SlogP: 4.44774	Reactive groups: 0

Topological Properties
Globularity: 0.0894122	Sterimol/B1: 2.88473	Sterimol/B2: 3.71892	Sterimol/B3: 3.92724
Sterimol/B4: 6.61278	Sterimol/L: 15.8763

Surface and Volume Properties
Accessible surface: 576.702	Positive charged surface: 349.648	Negative charged surface: 217.553	Volume: 319
Hydrophobic surface: 492.99	Hydrophilic surface: 83.712

Pharmacophoric Properties
Hydrogen bond donors: 3	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.