MMsINC Database Search


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MMsINC code: MMs01889071

Type: Neutral
Formula: C₁₆H₂₃N₅O

SMILES:

O1CCN(CC1)CCCN1CNc2n(c3c(n2)cccc3)C1

InChI:

InChI=1/C16H23N5O/c1-2-5-15-14(4-1)18-16-17-12-20(13-21(15)16)7-3-6-19-8-10-22-11-9-19/h1-2,4-5H,3,6-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4821 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -1.94566	SlogP: 1.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0499079	Sterimol/B1: 3.41797	Sterimol/B2: 3.66662	Sterimol/B3: 4.4127
Sterimol/B4: 4.47381	Sterimol/L: 18.65

Surface and Volume Properties
Accessible surface: 567.827	Positive charged surface: 442.669	Negative charged surface: 125.158	Volume: 298.25
Hydrophobic surface: 464.389	Hydrophilic surface: 103.438

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

MMs01889072
IBS-ZINC04702850