MMsINC Database Search


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MMsINC code: MMs00258406

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCNCCO)cccc2

InChI:

InChI=1/C15H19N3O4/c1-18-11-5-3-2-4-10(11)13(20)12(15(18)22)14(21)17-7-6-16-8-9-19/h2-5,16,19-20H,6-9H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.603 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -1.52984	SlogP: -0.3698	Reactive groups: 0

Topological Properties
Globularity: 0.037477	Sterimol/B1: 2.26409	Sterimol/B2: 2.97218	Sterimol/B3: 4.3878
Sterimol/B4: 7.38434	Sterimol/L: 18.0055

Surface and Volume Properties
Accessible surface: 560.945	Positive charged surface: 402.312	Negative charged surface: 158.634	Volume: 285.125
Hydrophobic surface: 383.607	Hydrophilic surface: 177.338

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00258407
ASINEX-ZINC01814752