MMsINC Database Search


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MMsINC code: MMs00805100

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CC(C)C

InChI:

InChI=1/C17H20N2O/c1-13(2)11-17(20)19-16-5-3-14(4-6-16)12-15-7-9-18-10-8-15/h3-10,13H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7628 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.68478	SlogP: 3.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0617264	Sterimol/B1: 2.41188	Sterimol/B2: 3.45132	Sterimol/B3: 4.75821
Sterimol/B4: 4.79565	Sterimol/L: 16.8182

Surface and Volume Properties
Accessible surface: 539.403	Positive charged surface: 385.767	Negative charged surface: 153.636	Volume: 284.25
Hydrophobic surface: 448.053	Hydrophilic surface: 91.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.