MMsINC Database Search


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MMsINC code: MMs01069217

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

o1nc(c2CCCCc12)C(=O)NCCCN1CCc2c(C1)cccc2

InChI:

InChI=1/C20H25N3O2/c24-20(19-17-8-3-4-9-18(17)25-22-19)21-11-5-12-23-13-10-15-6-1-2-7-16(15)14-23/h1-2,6-7H,3-5,8-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9337 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.47052	SlogP: 2.99791	Reactive groups: 0

Topological Properties
Globularity: 0.0230761	Sterimol/B1: 3.22572	Sterimol/B2: 3.23928	Sterimol/B3: 3.32914
Sterimol/B4: 6.1539	Sterimol/L: 20.565

Surface and Volume Properties
Accessible surface: 635.03	Positive charged surface: 452.588	Negative charged surface: 182.443	Volume: 339
Hydrophobic surface: 554.733	Hydrophilic surface: 80.297

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

MMs01069218
CHEMDIV-ZINC07000319