MMsINC Database Search


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MMsINC code: MMs00290697

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1N(CCN2CCNCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H19N3O2/c22-17-14-5-1-3-13-4-2-6-15(16(13)14)18(23)21(17)12-11-20-9-7-19-8-10-20/h1-6,19H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9221 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.62628	SlogP: 1.341	Reactive groups: 0

Topological Properties
Globularity: 0.0475178	Sterimol/B1: 2.43798	Sterimol/B2: 2.97278	Sterimol/B3: 3.653
Sterimol/B4: 7.27344	Sterimol/L: 15.832

Surface and Volume Properties
Accessible surface: 537.041	Positive charged surface: 368.135	Negative charged surface: 157.835	Volume: 295.25
Hydrophobic surface: 448.328	Hydrophilic surface: 88.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00290698
ASINEX-ZINC03864711