MMsINC Database Search


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MMsINC code: MMs03374427

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8044 kcal/mol

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

Topological Properties
Globularity: 0.0984959	Sterimol/B1: 2.98239	Sterimol/B2: 4.00424	Sterimol/B3: 4.21996
Sterimol/B4: 4.46262	Sterimol/L: 13.7442

Surface and Volume Properties
Accessible surface: 468.49	Positive charged surface: 283.588	Negative charged surface: 184.901	Volume: 244.5
Hydrophobic surface: 332.464	Hydrophilic surface: 136.026

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.