MMsINC Database Search


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MMsINC code: MMs01813342

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

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

InChI:

InChI=1/C20H25N5O2/c1-4-5-7-14-8-10-15(11-9-14)24-12-6-13-25-16-17(21-19(24)25)22(2)20(27)23(3)18(16)26/h8-11H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.731 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -5.41153	SlogP: 3.67567	Reactive groups: 0

Topological Properties
Globularity: 0.028174	Sterimol/B1: 2.20042	Sterimol/B2: 4.25773	Sterimol/B3: 4.42796
Sterimol/B4: 7.54951	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 644.426	Positive charged surface: 485.773	Negative charged surface: 158.653	Volume: 358.5
Hydrophobic surface: 517.936	Hydrophilic surface: 126.49

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.