MMsINC Database Search


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MMsINC code: MMs02491958

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=N)c(NCCNCCO)cc1

InChI:

InChI=1/C18H19N3O3/c19-17-11-3-1-2-4-12(11)18(24)15-13(5-6-14(23)16(15)17)21-8-7-20-9-10-22/h1-6,19-23H,7-10H2/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.387 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.08467	SlogP: 1.34657	Reactive groups: 0

Topological Properties
Globularity: 0.0136986	Sterimol/B1: 2.36039	Sterimol/B2: 3.02263	Sterimol/B3: 4.29829
Sterimol/B4: 7.23479	Sterimol/L: 17.6952

Surface and Volume Properties
Accessible surface: 578.289	Positive charged surface: 405.111	Negative charged surface: 173.178	Volume: 308.375
Hydrophobic surface: 392.172	Hydrophilic surface: 186.117

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02491959
NCID-ZINC05733141