MMsINC Database Search


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MMsINC code: MMs01915159

Type: Neutral
Formula: C₁₉H₂₄ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H24ClN5O2/c1-4-5-8-11-21-18-22-16-15(17(26)24(3)19(27)23(16)2)25(18)12-13-9-6-7-10-14(13)20/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.09267 kcal/mol

Physical Properties
Molecular Weight: 389.887 g/mol	logS: -5.14814	SlogP: 4.0951	Reactive groups: 0

Topological Properties
Globularity: 0.0606533	Sterimol/B1: 3.30553	Sterimol/B2: 4.10499	Sterimol/B3: 5.49458
Sterimol/B4: 7.44717	Sterimol/L: 17.581

Surface and Volume Properties
Accessible surface: 649.953	Positive charged surface: 476.393	Negative charged surface: 173.56	Volume: 365.375
Hydrophobic surface: 527.305	Hydrophilic surface: 122.648

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.