MMsINC Database Search


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MMsINC code: MMs03178546

Type: Neutral
Formula: C₁₈H₂₁ClN₄O

SMILES:

ClC=1C=Cc2n(C=1)c(NCCOC)c(n2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H21ClN4O/c1-22(2)15-7-4-13(5-8-15)17-18(20-10-11-24-3)23-12-14(19)6-9-16(23)21-17/h4-9,12,20H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.266 kcal/mol

Physical Properties
Molecular Weight: 344.846 g/mol	logS: -4.0195	SlogP: 3.8473	Reactive groups: 0

Topological Properties
Globularity: 0.0323102	Sterimol/B1: 2.55914	Sterimol/B2: 3.50609	Sterimol/B3: 5.06957
Sterimol/B4: 7.87778	Sterimol/L: 17.1005

Surface and Volume Properties
Accessible surface: 615.393	Positive charged surface: 421.477	Negative charged surface: 193.916	Volume: 330.75
Hydrophobic surface: 584.896	Hydrophilic surface: 30.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.