MMsINC Database Search


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MMsINC code: MMs01858917

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1c2c3ncnc(N4CCN(CC4)c4ccccc4)c3[nH]c2ccc1

InChI:

InChI=1/C21H21N5O/c1-27-17-9-5-8-16-18(17)19-20(24-16)21(23-14-22-19)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-9,14,24H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.582 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.55276	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0265749	Sterimol/B1: 2.96065	Sterimol/B2: 3.44439	Sterimol/B3: 4.94457
Sterimol/B4: 5.68688	Sterimol/L: 19.1985

Surface and Volume Properties
Accessible surface: 615.396	Positive charged surface: 439.361	Negative charged surface: 170.059	Volume: 343.5
Hydrophobic surface: 512.484	Hydrophilic surface: 102.912

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: no related molecules available.