MMsINC Database Search


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MMsINC code: MMs01009789

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(Nc1cc2CCCc2cc1)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C19H22N4O/c24-19(22-17-7-6-14-3-1-4-15(14)11-17)16-5-2-10-23(13-16)18-12-20-8-9-21-18/h6-9,11-12,16H,1-5,10,13H2,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.736 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -2.77358	SlogP: 2.82034	Reactive groups: 0

Topological Properties
Globularity: 0.0238935	Sterimol/B1: 2.80387	Sterimol/B2: 3.11191	Sterimol/B3: 3.39922
Sterimol/B4: 7.40817	Sterimol/L: 16.8267

Surface and Volume Properties
Accessible surface: 589.434	Positive charged surface: 456.327	Negative charged surface: 133.106	Volume: 319.75
Hydrophobic surface: 522.649	Hydrophilic surface: 66.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.