MMsINC Database Search


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MMsINC code: MMs01740251

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(-c3n(CC2)ccc3)c1CC

InChI:

InChI=1/C20H22N2O/c1-3-17-18(15-7-9-16(10-8-15)23-4-2)14-22-13-12-21-11-5-6-19(21)20(17)22/h5-11,14H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5764 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.05182	SlogP: 5.13107	Reactive groups: 0

Topological Properties
Globularity: 0.0477946	Sterimol/B1: 2.08713	Sterimol/B2: 2.5288	Sterimol/B3: 4.57373
Sterimol/B4: 7.07994	Sterimol/L: 18.0027

Surface and Volume Properties
Accessible surface: 580.089	Positive charged surface: 393.753	Negative charged surface: 186.336	Volume: 320.375
Hydrophobic surface: 491.577	Hydrophilic surface: 88.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.