MMsINC Database Search


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MMsINC code: MMs00035993

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OC(=O)CC1CCN(CC1CC)Cc1ccncc1

InChI:

InChI=1/C15H22N2O2/c1-2-13-11-17(8-5-14(13)9-15(18)19)10-12-3-6-16-7-4-12/h3-4,6-7,13-14H,2,5,8-11H2,1H3,(H,18,19)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2673 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.22165	SlogP: 2.6708	Reactive groups: 0

Topological Properties
Globularity: 0.146309	Sterimol/B1: 1.97434	Sterimol/B2: 3.08873	Sterimol/B3: 4.44211
Sterimol/B4: 7.69073	Sterimol/L: 13.6317

Surface and Volume Properties
Accessible surface: 493.617	Positive charged surface: 375.117	Negative charged surface: 118.5	Volume: 267.125
Hydrophobic surface: 359.422	Hydrophilic surface: 134.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.