MMsINC Database Search


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MMsINC code: MMs02547558

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₄

SMILES:

ClC=1C=Cc2n(C=1)c(CN1CCNCC1)c(n2)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H18Cl2N4/c19-14-3-1-13(2-4-14)18-16(12-23-9-7-21-8-10-23)24-11-15(20)5-6-17(24)22-18/h1-6,11,21H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4903 kcal/mol

Physical Properties
Molecular Weight: 361.276 g/mol	logS: -4.51617	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.113903	Sterimol/B1: 2.52672	Sterimol/B2: 3.45241	Sterimol/B3: 3.61198
Sterimol/B4: 9.14549	Sterimol/L: 16.0311

Surface and Volume Properties
Accessible surface: 575.803	Positive charged surface: 311.408	Negative charged surface: 264.395	Volume: 328.5
Hydrophobic surface: 520.409	Hydrophilic surface: 55.394

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

MMs02547559
OAKWOOD-ZINC02599690