MMsINC Database Search


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MMsINC code: MMs02626487

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C1n2c(CCC1Cc1[nH]cnc1C)c(c1c2cccc1)C

InChI:

InChI=1/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1418 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.31151	SlogP: 3.42648	Reactive groups: 0

Topological Properties
Globularity: 0.0740103	Sterimol/B1: 2.43628	Sterimol/B2: 3.26556	Sterimol/B3: 3.90049
Sterimol/B4: 7.91807	Sterimol/L: 13.6719

Surface and Volume Properties
Accessible surface: 525.489	Positive charged surface: 357.748	Negative charged surface: 162.211	Volume: 291.875
Hydrophobic surface: 469.417	Hydrophilic surface: 56.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.