MMsINC Database Search


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MMsINC code: MMs00386863

Type: Neutral
Formula: C₂₀H₃₃N₃O

SMILES:

O=C(NCCN1CCN(CC1)c1ccccc1)C(CCC)CCC

InChI:

InChI=1/C20H33N3O/c1-3-8-18(9-4-2)20(24)21-12-13-22-14-16-23(17-15-22)19-10-6-5-7-11-19/h5-7,10-11,18H,3-4,8-9,12-17H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.379 kcal/mol

Physical Properties
Molecular Weight: 331.504 g/mol	logS: -4.00337	SlogP: 3.1412	Reactive groups: 0

Topological Properties
Globularity: 0.0513152	Sterimol/B1: 2.14334	Sterimol/B2: 3.48723	Sterimol/B3: 4.75073
Sterimol/B4: 9.00868	Sterimol/L: 19.7234

Surface and Volume Properties
Accessible surface: 667.05	Positive charged surface: 503.917	Negative charged surface: 163.132	Volume: 362.875
Hydrophobic surface: 578.785	Hydrophilic surface: 88.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00386864
ASINEX-ZINC04859620