MMsINC Database Search


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MMsINC code: MMs00843247

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C17H24N2O2/c1-4-13(3)18-17(21)15-9-10-16(20)19(15)11-14-7-5-12(2)6-8-14/h5-8,13,15H,4,9-11H2,1-3H3,(H,18,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2774 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.16023	SlogP: 2.66712	Reactive groups: 0

Topological Properties
Globularity: 0.088085	Sterimol/B1: 2.65265	Sterimol/B2: 4.47106	Sterimol/B3: 4.91944
Sterimol/B4: 5.15024	Sterimol/L: 16.1475

Surface and Volume Properties
Accessible surface: 555.716	Positive charged surface: 367.883	Negative charged surface: 187.833	Volume: 302.5
Hydrophobic surface: 449.303	Hydrophilic surface: 106.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.