MMsINC Database Search


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MMsINC code: MMs01072435

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

Oc1ccc(\N=C\c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H20N2O/c1-3-19(4-2)16-9-5-14(6-10-16)13-18-15-7-11-17(20)12-8-15/h5-13,20H,3-4H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4891 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.5295	SlogP: 3.989	Reactive groups: 0

Topological Properties
Globularity: 0.0443292	Sterimol/B1: 2.11547	Sterimol/B2: 2.47301	Sterimol/B3: 4.45238
Sterimol/B4: 6.18911	Sterimol/L: 16.9495

Surface and Volume Properties
Accessible surface: 553.595	Positive charged surface: 360.473	Negative charged surface: 193.122	Volume: 284
Hydrophobic surface: 425.813	Hydrophilic surface: 127.782

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.