MMsINC Database Search


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MMsINC code: MMs03374426

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1NC(C(C)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.27 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.64464	SlogP: 0.86827	Reactive groups: 0

Topological Properties
Globularity: 0.101515	Sterimol/B1: 2.40847	Sterimol/B2: 4.48893	Sterimol/B3: 4.91097
Sterimol/B4: 4.9665	Sterimol/L: 13.3942

Surface and Volume Properties
Accessible surface: 455.13	Positive charged surface: 268.648	Negative charged surface: 186.482	Volume: 245.125
Hydrophobic surface: 309.435	Hydrophilic surface: 145.695

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