MMsINC Database Search


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MMsINC code: MMs00612742

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC)C1Cc2c(N(c3c1cccc3)C(=O)N)cccc2

InChI:

InChI=1/C17H18N2O2/c1-2-21-16-11-12-7-3-5-9-14(12)19(17(18)20)15-10-6-4-8-13(15)16/h3-10,16H,2,11H2,1H3,(H2,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9524 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.87933	SlogP: 3.63257	Reactive groups: 0

Topological Properties
Globularity: 0.159	Sterimol/B1: 3.23831	Sterimol/B2: 4.05824	Sterimol/B3: 4.26029
Sterimol/B4: 7.48565	Sterimol/L: 12.7602

Surface and Volume Properties
Accessible surface: 506.791	Positive charged surface: 313.086	Negative charged surface: 193.706	Volume: 275.875
Hydrophobic surface: 398.376	Hydrophilic surface: 108.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.