MMsINC Database Search


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MMsINC code: MMs01277101

Type: Neutral
Formula: C₁₄H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(NC(=O)N)C(C)C

InChI:

InChI=1/C14H20ClN3O2/c1-9(2)12(18-14(16)20)13(19)17-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3005 kcal/mol

Physical Properties
Molecular Weight: 297.786 g/mol	logS: -3.1773	SlogP: 1.69157	Reactive groups: 0

Topological Properties
Globularity: 0.0682857	Sterimol/B1: 2.09789	Sterimol/B2: 2.55642	Sterimol/B3: 4.5762
Sterimol/B4: 5.62888	Sterimol/L: 17.6647

Surface and Volume Properties
Accessible surface: 549.271	Positive charged surface: 322.046	Negative charged surface: 227.225	Volume: 280.875
Hydrophobic surface: 370.795	Hydrophilic surface: 178.476

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.