MMsINC Database Search


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MMsINC code: MMs01741578

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1cc2nc3c4c(n(c3nc2cc1OCC)CC)cccc4

InChI:

InChI=1/C20H21N3O2/c1-4-23-16-10-8-7-9-13(16)19-20(23)22-15-12-18(25-6-3)17(24-5-2)11-14(15)21-19/h7-12H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8332 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.47548	SlogP: 4.8214	Reactive groups: 0

Topological Properties
Globularity: 0.0209977	Sterimol/B1: 2.03394	Sterimol/B2: 3.09768	Sterimol/B3: 3.62375
Sterimol/B4: 8.78254	Sterimol/L: 16.0444

Surface and Volume Properties
Accessible surface: 620.795	Positive charged surface: 427.121	Negative charged surface: 188.74	Volume: 331.75
Hydrophobic surface: 502.474	Hydrophilic surface: 118.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.