MMsINC Database Search


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MMsINC code: MMs02940200

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OCCCCCNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-12(13-8-4-2-5-9-13)17-15(20)14(19)16-10-6-3-7-11-18/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3,(H,16,19)(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5141 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.43356	SlogP: 1.2381	Reactive groups: 0

Topological Properties
Globularity: 0.0317892	Sterimol/B1: 2.14358	Sterimol/B2: 2.39224	Sterimol/B3: 4.74813
Sterimol/B4: 6.15077	Sterimol/L: 20.0402

Surface and Volume Properties
Accessible surface: 583.46	Positive charged surface: 392.828	Negative charged surface: 190.632	Volume: 283.875
Hydrophobic surface: 415.635	Hydrophilic surface: 167.825

Pharmacophoric Properties
Hydrogen bond donors: 3	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.