MMsINC Database Search


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MMsINC code: MMs00330915

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H25N5O3/c1-23-17-16(18(27)22-20(23)28)25(11-12-26)19(21-17)24-9-7-15(8-10-24)13-14-5-3-2-4-6-14/h2-6,15,26H,7-13H2,1H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8642 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -3.89246	SlogP: 1.90047	Reactive groups: 0

Topological Properties
Globularity: 0.101191	Sterimol/B1: 2.1343	Sterimol/B2: 3.65086	Sterimol/B3: 5.14337
Sterimol/B4: 9.82919	Sterimol/L: 17.0592

Surface and Volume Properties
Accessible surface: 638.425	Positive charged surface: 463.634	Negative charged surface: 174.791	Volume: 364.5
Hydrophobic surface: 449.172	Hydrophilic surface: 189.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.