MMsINC Database Search


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MMsINC code: MMs03955515

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H20Cl2N4/c21-16-6-7-18(19(22)12-16)20-15(13-23-24-20)14-25-8-10-26(11-9-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.095 kcal/mol

Physical Properties
Molecular Weight: 387.314 g/mol	logS: -5.42672	SlogP: 4.9721	Reactive groups: 0

Topological Properties
Globularity: 0.135155	Sterimol/B1: 3.20455	Sterimol/B2: 4.83492	Sterimol/B3: 5.91373
Sterimol/B4: 6.53101	Sterimol/L: 15.0806

Surface and Volume Properties
Accessible surface: 618.087	Positive charged surface: 346.934	Negative charged surface: 271.153	Volume: 356.25
Hydrophobic surface: 543.339	Hydrophilic surface: 74.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03955516
VITASM-ZINC04678211