MMsINC Database Search


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MMsINC code: MMs00435663

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCC(CC1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7448 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.65235	SlogP: 2.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0666682	Sterimol/B1: 2.56009	Sterimol/B2: 4.13355	Sterimol/B3: 4.41508
Sterimol/B4: 4.98281	Sterimol/L: 16.0134

Surface and Volume Properties
Accessible surface: 533.667	Positive charged surface: 344.221	Negative charged surface: 189.445	Volume: 287.625
Hydrophobic surface: 436.164	Hydrophilic surface: 97.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.