MMsINC Database Search


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MMsINC code: MMs01690294

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)C)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O/c1-15-5-4-6-16(13-15)20-18(23)14-21-9-11-22(12-10-21)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.219 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.88249	SlogP: 2.15072	Reactive groups: 0

Topological Properties
Globularity: 0.0484657	Sterimol/B1: 2.37233	Sterimol/B2: 3.68891	Sterimol/B3: 4.82785
Sterimol/B4: 4.99389	Sterimol/L: 19.197

Surface and Volume Properties
Accessible surface: 588.971	Positive charged surface: 429.442	Negative charged surface: 159.529	Volume: 313.5
Hydrophobic surface: 530.091	Hydrophilic surface: 58.88

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

MMs01690295
ENAMINE-ZINC06648875