MMsINC Database Search


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MMsINC code: MMs01890759

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)CCCCC)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C18H18ClN3O2/c1-2-3-4-7-16(23)21-12-8-9-14(19)13(11-12)18-22-17-15(24-18)6-5-10-20-17/h5-6,8-11H,2-4,7H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4884 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -7.8432	SlogP: 5.062	Reactive groups: 0

Topological Properties
Globularity: 0.0143831	Sterimol/B1: 2.92125	Sterimol/B2: 3.01814	Sterimol/B3: 4.21244
Sterimol/B4: 8.31936	Sterimol/L: 18.1105

Surface and Volume Properties
Accessible surface: 617.333	Positive charged surface: 394.149	Negative charged surface: 223.184	Volume: 320.375
Hydrophobic surface: 494.772	Hydrophilic surface: 122.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.