MMsINC Database Search


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MMsINC code: MMs01806019

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCC)CNc1ccc(cc1)C)C

InChI:

InChI=1/C19H25N5O2/c1-5-6-11-24-15(12-20-14-9-7-13(2)8-10-14)21-17-16(24)18(25)23(4)19(26)22(17)3/h7-10,20H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5026 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -3.60263	SlogP: 3.77832	Reactive groups: 0

Topological Properties
Globularity: 0.0723646	Sterimol/B1: 2.44561	Sterimol/B2: 2.73954	Sterimol/B3: 4.45265
Sterimol/B4: 10.9634	Sterimol/L: 17.5942

Surface and Volume Properties
Accessible surface: 649.748	Positive charged surface: 472.711	Negative charged surface: 177.037	Volume: 352.5
Hydrophobic surface: 522.7	Hydrophilic surface: 127.048

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.