MMsINC Database Search


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MMsINC code: MMs00896859

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCC

InChI:

InChI=1/C17H24N2O2/c1-3-4-11-18-17(21)15-9-10-16(20)19(15)12-14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5316 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.34824	SlogP: 2.66872	Reactive groups: 0

Topological Properties
Globularity: 0.0615091	Sterimol/B1: 3.11253	Sterimol/B2: 3.52373	Sterimol/B3: 4.1387
Sterimol/B4: 6.37102	Sterimol/L: 18.1751

Surface and Volume Properties
Accessible surface: 578.497	Positive charged surface: 400.037	Negative charged surface: 178.46	Volume: 303.375
Hydrophobic surface: 484.601	Hydrophilic surface: 93.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.