MMsINC Database Search


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MMsINC code: MMs00111004

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(CC)c1cc(ccc1O)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H22N4O2/c1-2-23-16-12-14(4-5-15(16)22)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12,22H,2,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.616 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.64716	SlogP: 2.1695	Reactive groups: 0

Topological Properties
Globularity: 0.110887	Sterimol/B1: 2.45049	Sterimol/B2: 3.07872	Sterimol/B3: 4.92308
Sterimol/B4: 7.94583	Sterimol/L: 16.8845

Surface and Volume Properties
Accessible surface: 589.244	Positive charged surface: 470.865	Negative charged surface: 118.379	Volume: 308.5
Hydrophobic surface: 471.25	Hydrophilic surface: 117.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00111005
ASINEX-ZINC00292197