MMsINC Database Search


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MMsINC code: MMs01064959

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NCCc1ccc(cc1)C

InChI:

InChI=1/C18H21N5/c1-13-5-7-14(8-6-13)9-10-19-17-16-18(21-12-20-17)23-11-3-2-4-15(23)22-16/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0993 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.19619	SlogP: 3.39196	Reactive groups: 0

Topological Properties
Globularity: 0.0324054	Sterimol/B1: 3.59821	Sterimol/B2: 3.66125	Sterimol/B3: 4.5146
Sterimol/B4: 4.91086	Sterimol/L: 19.3547

Surface and Volume Properties
Accessible surface: 592.389	Positive charged surface: 444.295	Negative charged surface: 148.094	Volume: 311.75
Hydrophobic surface: 493.102	Hydrophilic surface: 99.287

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.