MMsINC Database Search


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MMsINC code: MMs00612497

Type: Neutral
Formula: C₁₈H₂₃N₅

SMILES:

n1cnc2n(ncc2c1N(CCC)CCC)-c1cc(ccc1)C

InChI:

InChI=1/C18H23N5/c1-4-9-22(10-5-2)17-16-12-21-23(18(16)20-13-19-17)15-8-6-7-14(3)11-15/h6-8,11-13H,4-5,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.131 kcal/mol

Physical Properties
Molecular Weight: 309.417 g/mol	logS: -4.82338	SlogP: 3.75032	Reactive groups: 0

Topological Properties
Globularity: 0.0630504	Sterimol/B1: 2.31462	Sterimol/B2: 2.83096	Sterimol/B3: 4.5919
Sterimol/B4: 8.39076	Sterimol/L: 16.4528

Surface and Volume Properties
Accessible surface: 592.238	Positive charged surface: 413.812	Negative charged surface: 174.275	Volume: 319.375
Hydrophobic surface: 488.406	Hydrophilic surface: 103.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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.