MMsINC Database Search


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MMsINC code: MMs02368682

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)C1(NC(=O)C(N)Cc2ccccc2)CCCC1

InChI:

InChI=1/C15H20N2O3/c16-12(10-11-6-2-1-3-7-11)13(18)17-15(14(19)20)8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5843 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.2356	SlogP: 1.06997	Reactive groups: 0

Topological Properties
Globularity: 0.0918432	Sterimol/B1: 2.92064	Sterimol/B2: 3.43041	Sterimol/B3: 4.07954
Sterimol/B4: 5.54793	Sterimol/L: 15.0005

Surface and Volume Properties
Accessible surface: 505.58	Positive charged surface: 323.689	Negative charged surface: 181.891	Volume: 267.5
Hydrophobic surface: 366.304	Hydrophilic surface: 139.276

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