MMsINC Database Search


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MMsINC code: MMs00255242

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1881 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.0777	SlogP: 3.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0332354	Sterimol/B1: 2.07615	Sterimol/B2: 3.23047	Sterimol/B3: 4.11588
Sterimol/B4: 11.2152	Sterimol/L: 19.1039

Surface and Volume Properties
Accessible surface: 693.977	Positive charged surface: 497.371	Negative charged surface: 190.864	Volume: 361.125
Hydrophobic surface: 561.441	Hydrophilic surface: 132.536

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

MMs00255243
ASINEX-ZINC01530939