MMsINC Database Search


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MMsINC code: MMs01894448

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O\N=C(\C)/c1cc2c3cc(ccc3n(c2cc1)CCC)/C(=N/O)/C

InChI:

InChI=1/C19H21N3O2/c1-4-9-22-18-7-5-14(12(2)20-23)10-16(18)17-11-15(13(3)21-24)6-8-19(17)22/h5-8,10-11,23-24H,4,9H2,1-3H3/b20-12-,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4138 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.19943	SlogP: 4.8673	Reactive groups: 0

Topological Properties
Globularity: 0.0407765	Sterimol/B1: 1.99388	Sterimol/B2: 2.53489	Sterimol/B3: 3.27426
Sterimol/B4: 11.5038	Sterimol/L: 15.1901

Surface and Volume Properties
Accessible surface: 592.978	Positive charged surface: 364.918	Negative charged surface: 217.631	Volume: 321.875
Hydrophobic surface: 418.821	Hydrophilic surface: 174.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.