MMsINC Database Search


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MMsINC code: MMs01514961

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NNC(CCC(C)C)=C

InChI:

InChI=1/C14H19ClN2O/c1-10(2)4-5-11(3)16-17-14(18)12-6-8-13(15)9-7-12/h6-10,16H,3-5H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4907 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -4.27916	SlogP: 3.5243	Reactive groups: 1

Topological Properties
Globularity: 0.0356055	Sterimol/B1: 2.93529	Sterimol/B2: 3.49285	Sterimol/B3: 3.80139
Sterimol/B4: 4.63528	Sterimol/L: 17.8514

Surface and Volume Properties
Accessible surface: 537.125	Positive charged surface: 276.417	Negative charged surface: 260.708	Volume: 266.625
Hydrophobic surface: 401.612	Hydrophilic surface: 135.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.