MMsINC Database Search


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MMsINC code: MMs03076837

Type: Neutral
Formula: C₂₀H₂₄ClN

SMILES:

Clc1ccc(cc1)C(N(C)C)(CC)C\C=C\c1ccccc1

InChI:

InChI=1/C20H24ClN/c1-4-20(22(2)3,18-12-14-19(21)15-13-18)16-8-11-17-9-6-5-7-10-17/h5-15H,4,16H2,1-3H3/b11-8+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.299 kcal/mol

Physical Properties
Molecular Weight: 313.872 g/mol	logS: -4.98869	SlogP: 5.9219	Reactive groups: 0

Topological Properties
Globularity: 0.127789	Sterimol/B1: 2.08569	Sterimol/B2: 2.46185	Sterimol/B3: 5.57708
Sterimol/B4: 6.68301	Sterimol/L: 17.5399

Surface and Volume Properties
Accessible surface: 563.731	Positive charged surface: 329.973	Negative charged surface: 233.758	Volume: 327.875
Hydrophobic surface: 539.75	Hydrophilic surface: 23.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.