MMsINC Database Search


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MMsINC code: MMs02672364

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N(C)c1ccccc1)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H20N2O/c1-13(2)14-9-11-15(12-10-14)18-17(20)19(3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6484 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.65042	SlogP: 4.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0537636	Sterimol/B1: 2.15001	Sterimol/B2: 3.58493	Sterimol/B3: 4.89649
Sterimol/B4: 5.03548	Sterimol/L: 16.6327

Surface and Volume Properties
Accessible surface: 534.452	Positive charged surface: 346.927	Negative charged surface: 187.525	Volume: 282.625
Hydrophobic surface: 465.611	Hydrophilic surface: 68.841

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

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Ions/Tautomers related molecules: no related molecules available.