MMsINC Database Search


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MMsINC code: MMs00239704

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1cc(ccc1)C

InChI:

InChI=1/C19H23N3O/c1-14-7-5-10-16(13-14)21-18-17(11-6-12-20-18)19(23)22-15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5639 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.14951	SlogP: 4.19612	Reactive groups: 0

Topological Properties
Globularity: 0.046942	Sterimol/B1: 2.24145	Sterimol/B2: 2.93057	Sterimol/B3: 4.03296
Sterimol/B4: 9.45114	Sterimol/L: 16.6064

Surface and Volume Properties
Accessible surface: 596.079	Positive charged surface: 417.45	Negative charged surface: 178.629	Volume: 315.5
Hydrophobic surface: 549.301	Hydrophilic surface: 46.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.