MMsINC Database Search


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MMsINC code: MMs01944086

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

OCCN(C)c1nc(nc(c1)-c1ccccc1)-n1nc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5912 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.10148	SlogP: 2.37464	Reactive groups: 0

Topological Properties
Globularity: 0.0478428	Sterimol/B1: 3.07582	Sterimol/B2: 3.60381	Sterimol/B3: 3.75031
Sterimol/B4: 9.02842	Sterimol/L: 15.3201

Surface and Volume Properties
Accessible surface: 596.567	Positive charged surface: 405.106	Negative charged surface: 185.925	Volume: 324.25
Hydrophobic surface: 495.178	Hydrophilic surface: 101.389

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.