MMsINC Database Search


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MMsINC code: MMs02716742

Type: Neutral
Formula: C₁₈H₂₃ClN₄O₂

SMILES:

Clc1cc(N2CCN(CC2)CCN2C(=O)C3N(CCC3)C2=O)ccc1

InChI:

InChI=1/C18H23ClN4O2/c19-14-3-1-4-15(13-14)21-10-7-20(8-11-21)9-12-23-17(24)16-5-2-6-22(16)18(23)25/h1,3-4,13,16H,2,5-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.143 kcal/mol

Physical Properties
Molecular Weight: 362.861 g/mol	logS: -2.98365	SlogP: 1.8886	Reactive groups: 0

Topological Properties
Globularity: 0.0312784	Sterimol/B1: 2.44435	Sterimol/B2: 3.14467	Sterimol/B3: 3.7742
Sterimol/B4: 5.88972	Sterimol/L: 19.4901

Surface and Volume Properties
Accessible surface: 620.46	Positive charged surface: 408.053	Negative charged surface: 212.407	Volume: 337
Hydrophobic surface: 530.146	Hydrophilic surface: 90.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02716743
PUBCHEM-ZINC00633331