MMsINC Database Search


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MMsINC code: MMs01163118

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccc(cc1)C)\NC(C(C)C)C)CCC

InChI:

InChI=1/C17H26N2O2/c1-6-11-21-17(18-14(5)12(2)3)19-16(20)15-9-7-13(4)8-10-15/h7-10,12,14H,6,11H2,1-5H3,(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3322 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -4.15077	SlogP: 3.55192	Reactive groups: 0

Topological Properties
Globularity: 0.0885186	Sterimol/B1: 2.23	Sterimol/B2: 3.63869	Sterimol/B3: 3.86953
Sterimol/B4: 11.2479	Sterimol/L: 15.3

Surface and Volume Properties
Accessible surface: 597.028	Positive charged surface: 396.83	Negative charged surface: 200.198	Volume: 312.75
Hydrophobic surface: 475.58	Hydrophilic surface: 121.448

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.