MMsINC Database Search


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MMsINC code: MMs00970907

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(NCc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C18H21N5O/c1-12-16(13(2)23-18(20-12)21-14(3)22-23)9-10-17(24)19-11-15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.459 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.37589	SlogP: 3.28652	Reactive groups: 0

Topological Properties
Globularity: 0.0696262	Sterimol/B1: 2.35042	Sterimol/B2: 3.2234	Sterimol/B3: 4.44753
Sterimol/B4: 7.51913	Sterimol/L: 19.0487

Surface and Volume Properties
Accessible surface: 615.798	Positive charged surface: 377.042	Negative charged surface: 238.756	Volume: 321.25
Hydrophobic surface: 484.022	Hydrophilic surface: 131.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.