MMsINC Database Search


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MMsINC code: MMs01849334

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(CCCC)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C20H25N5O2/c1-4-5-11-25-18(26)16-17(22(3)20(25)27)21-19-23(12-6-13-24(16)19)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7161 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.91007	SlogP: 3.81182	Reactive groups: 0

Topological Properties
Globularity: 0.0307343	Sterimol/B1: 2.09541	Sterimol/B2: 4.44243	Sterimol/B3: 5.42285
Sterimol/B4: 5.8239	Sterimol/L: 19.6375

Surface and Volume Properties
Accessible surface: 638.788	Positive charged surface: 465.236	Negative charged surface: 173.552	Volume: 355
Hydrophobic surface: 527.214	Hydrophilic surface: 111.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.