MMsINC Database Search


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MMsINC code: MMs02456744

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

OCCN1CCN(CC1)c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C19H21N3O/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)20-18-8-4-2-6-16(18)19/h1-8,23H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.497 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.5917	SlogP: 2.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0811067	Sterimol/B1: 3.01344	Sterimol/B2: 3.55122	Sterimol/B3: 3.77818
Sterimol/B4: 9.27379	Sterimol/L: 14.84

Surface and Volume Properties
Accessible surface: 545.351	Positive charged surface: 383.111	Negative charged surface: 156.151	Volume: 304.625
Hydrophobic surface: 455.435	Hydrophilic surface: 89.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02456745
NCID-ZINC05373479