MMsINC Database Search


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MMsINC code: MMs00351421

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCCC1C)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c1-12-7-5-6-10-14(12)18-15-11-16(20)19(17(15)21)13-8-3-2-4-9-13/h2-4,8-9,12,14-15,18H,5-7,10-11H2,1H3/t12-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3188 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.3389	SlogP: 2.4868	Reactive groups: 0

Topological Properties
Globularity: 0.107647	Sterimol/B1: 2.33877	Sterimol/B2: 2.53595	Sterimol/B3: 5.05755
Sterimol/B4: 7.02582	Sterimol/L: 15.3817

Surface and Volume Properties
Accessible surface: 524.124	Positive charged surface: 344.35	Negative charged surface: 179.774	Volume: 289.75
Hydrophobic surface: 440.801	Hydrophilic surface: 83.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.