MMsINC Database Search


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MMsINC code: MMs01877769

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

o1cccc1CCC(Nc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C21H20N2O/c1-15(12-13-16-7-6-14-24-16)22-21-17-8-2-4-10-19(17)23-20-11-5-3-9-18(20)21/h2-11,14-15H,12-13H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.477 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.72648	SlogP: 5.41417	Reactive groups: 0

Topological Properties
Globularity: 0.080741	Sterimol/B1: 2.406	Sterimol/B2: 3.62982	Sterimol/B3: 5.59595
Sterimol/B4: 8.23236	Sterimol/L: 16.3458

Surface and Volume Properties
Accessible surface: 572.513	Positive charged surface: 315.728	Negative charged surface: 250.161	Volume: 322
Hydrophobic surface: 507.148	Hydrophilic surface: 65.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.