MMsINC Database Search


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MMsINC code: MMs00244976

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(Nc1cc2CCCc2cc1)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C19H22N4O/c24-18(22-17-8-7-14-4-1-5-15(14)12-17)16-6-2-11-23(13-16)19-20-9-3-10-21-19/h3,7-10,12,16H,1-2,4-6,11,13H2,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.867 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.4832	SlogP: 2.82034	Reactive groups: 0

Topological Properties
Globularity: 0.0530321	Sterimol/B1: 2.37133	Sterimol/B2: 3.50186	Sterimol/B3: 3.99712
Sterimol/B4: 8.16218	Sterimol/L: 17.9908

Surface and Volume Properties
Accessible surface: 594.731	Positive charged surface: 450.501	Negative charged surface: 144.229	Volume: 319.625
Hydrophobic surface: 534.454	Hydrophilic surface: 60.277

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.