MMsINC Database Search


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MMsINC code: MMs01175299

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₃

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CCC(CC2)C(=O)N)-c2oc(cc2)C)ccc1

InChI:

InChI=1/C21H21ClN4O3/c1-13-5-6-19(29-13)17-12-18(26(24-17)16-4-2-3-15(22)11-16)21(28)25-9-7-14(8-10-25)20(23)27/h2-6,11-12,14H,7-10H2,1H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2162 kcal/mol

Physical Properties
Molecular Weight: 412.877 g/mol	logS: -5.32958	SlogP: 3.43162	Reactive groups: 0

Topological Properties
Globularity: 0.107832	Sterimol/B1: 2.256	Sterimol/B2: 3.69887	Sterimol/B3: 4.40605
Sterimol/B4: 11.9583	Sterimol/L: 15.184

Surface and Volume Properties
Accessible surface: 684.758	Positive charged surface: 392.609	Negative charged surface: 292.149	Volume: 375.5
Hydrophobic surface: 538.606	Hydrophilic surface: 146.152

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.