MMsINC Database Search


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MMsINC code: MMs01523986

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NCCC)C1=O)C

InChI:

InChI=1/C15H18ClN3O3/c1-3-8-17-12(20)9-19-13(21)15(2,18-14(19)22)10-6-4-5-7-11(10)16/h4-7H,3,8-9H2,1-2H3,(H,17,20)(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0079 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -3.56544	SlogP: 1.9447	Reactive groups: 0

Topological Properties
Globularity: 0.0754731	Sterimol/B1: 3.52946	Sterimol/B2: 4.06015	Sterimol/B3: 4.32255
Sterimol/B4: 5.03296	Sterimol/L: 17.7487

Surface and Volume Properties
Accessible surface: 547.581	Positive charged surface: 329.597	Negative charged surface: 217.984	Volume: 291.75
Hydrophobic surface: 384.319	Hydrophilic surface: 163.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.