MMsINC Database Search


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MMsINC code: MMs01152852

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C(N(C(CC)C)CCC(=O)NCc1ncccc1)c1nccnc1

InChI:

InChI=1/C18H23N5O2/c1-3-14(2)23(18(25)16-13-19-9-10-21-16)11-7-17(24)22-12-15-6-4-5-8-20-15/h4-6,8-10,13-14H,3,7,11-12H2,1-2H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.13 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -0.63502	SlogP: 2.0852	Reactive groups: 0

Topological Properties
Globularity: 0.0915414	Sterimol/B1: 2.25196	Sterimol/B2: 2.87893	Sterimol/B3: 5.53931
Sterimol/B4: 8.22671	Sterimol/L: 16.6053

Surface and Volume Properties
Accessible surface: 611.968	Positive charged surface: 447.358	Negative charged surface: 164.61	Volume: 336
Hydrophobic surface: 475.08	Hydrophilic surface: 136.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.