MMsINC Database Search


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MMsINC code: MMs02347786

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1Nc2c(N(C(=O)CN3CCCC3)C1C)cccc2

InChI:

InChI=1/C15H19N3O2/c1-11-15(20)16-12-6-2-3-7-13(12)18(11)14(19)10-17-8-4-5-9-17/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7041 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.60939	SlogP: 1.456	Reactive groups: 0

Topological Properties
Globularity: 0.0948609	Sterimol/B1: 2.20328	Sterimol/B2: 2.56393	Sterimol/B3: 4.74119
Sterimol/B4: 7.22499	Sterimol/L: 14.1657

Surface and Volume Properties
Accessible surface: 495.072	Positive charged surface: 336.476	Negative charged surface: 158.596	Volume: 264.5
Hydrophobic surface: 384.613	Hydrophilic surface: 110.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02347787
NCID-ZINC01723521