MMsINC Database Search


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MMsINC code: MMs03117217

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NN=C2CCC(CC2)C)C)cc1

InChI:

InChI=1/C16H21ClN2O2/c1-11-3-7-14(8-4-11)18-19-16(20)12(2)21-15-9-5-13(17)6-10-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,19,20)/b18-14-/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0808 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -4.55403	SlogP: 3.7896	Reactive groups: 0

Topological Properties
Globularity: 0.0383812	Sterimol/B1: 2.78776	Sterimol/B2: 3.22531	Sterimol/B3: 4.04018
Sterimol/B4: 5.19781	Sterimol/L: 19.1458

Surface and Volume Properties
Accessible surface: 578.773	Positive charged surface: 333.401	Negative charged surface: 245.371	Volume: 297.875
Hydrophobic surface: 469.658	Hydrophilic surface: 109.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.