MMsINC Database Search


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MMsINC code: MMs02241180

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N2C3(CCCC=C3N1CCO)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C19H21N3O2/c23-12-11-21-16-7-3-4-9-19(16)17-14(8-10-22(19)18(21)24)13-5-1-2-6-15(13)20-17/h1-2,5-7,20,23H,3-4,8-12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7907 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.73891	SlogP: 3.02847	Reactive groups: 0

Topological Properties
Globularity: 0.213969	Sterimol/B1: 3.21421	Sterimol/B2: 4.56591	Sterimol/B3: 5.27437
Sterimol/B4: 5.56616	Sterimol/L: 14.8157

Surface and Volume Properties
Accessible surface: 539.552	Positive charged surface: 382.668	Negative charged surface: 151.32	Volume: 313.125
Hydrophobic surface: 449.602	Hydrophilic surface: 89.95

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