MMsINC Database Search


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MMsINC code: MMs01678207

Type: Neutral
Formula: C₁₈H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)CN1CN(c2n(c3c(n2)cccc3)C1)CCO

InChI:

InChI=1/C18H19ClN4O/c19-15-5-3-4-14(10-15)11-21-12-22(8-9-24)18-20-16-6-1-2-7-17(16)23(18)13-21/h1-7,10,24H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9616 kcal/mol

Physical Properties
Molecular Weight: 342.83 g/mol	logS: -3.98512	SlogP: 3.452	Reactive groups: 0

Topological Properties
Globularity: 0.101771	Sterimol/B1: 2.7758	Sterimol/B2: 3.307	Sterimol/B3: 3.91758
Sterimol/B4: 10.251	Sterimol/L: 13.736

Surface and Volume Properties
Accessible surface: 581.623	Positive charged surface: 344.589	Negative charged surface: 237.034	Volume: 320.25
Hydrophobic surface: 482.475	Hydrophilic surface: 99.148

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.