MMsINC Database Search


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MMsINC code: MMs01551404

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2cc(cc(c2)C)C)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O2/c1-12-8-13(2)10-14(9-12)20(26)24-15-5-6-17(22)16(11-15)21-25-19-18(27-21)4-3-7-23-19/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.938 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -8.80415	SlogP: 5.41234	Reactive groups: 0

Topological Properties
Globularity: 0.0244242	Sterimol/B1: 2.56461	Sterimol/B2: 4.59652	Sterimol/B3: 5.08701
Sterimol/B4: 6.56353	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 631.371	Positive charged surface: 351.596	Negative charged surface: 279.775	Volume: 344.75
Hydrophobic surface: 543.463	Hydrophilic surface: 87.908

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.