MMsINC Database Search


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MMsINC code: MMs00976066

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OC)CC

InChI:

InChI=1/C17H20N2O2/c1-3-14-12-21-17(18-14)15-8-6-10-19(15)11-13-7-4-5-9-16(13)20-2/h4-10,14H,3,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4357 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.84763	SlogP: 3.3668	Reactive groups: 0

Topological Properties
Globularity: 0.0899044	Sterimol/B1: 2.28842	Sterimol/B2: 4.68141	Sterimol/B3: 5.29318
Sterimol/B4: 5.64555	Sterimol/L: 14.8714

Surface and Volume Properties
Accessible surface: 523.229	Positive charged surface: 367.144	Negative charged surface: 156.086	Volume: 290.5
Hydrophobic surface: 454.602	Hydrophilic surface: 68.627

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.