MMsINC Database Search


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MMsINC code: MMs02849342

Type: Neutral
Formula: C₁₇H₂₂N₆O

SMILES:

O=C(NCCN1CCN(CC1)c1ncccn1)c1ccc(N)cc1

InChI:

InChI=1/C17H22N6O/c18-15-4-2-14(3-5-15)16(24)19-8-9-22-10-12-23(13-11-22)17-20-6-1-7-21-17/h1-7H,8-13,18H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.282 kcal/mol

Physical Properties
Molecular Weight: 326.404 g/mol	logS: -2.52497	SlogP: 0.6108	Reactive groups: 0

Topological Properties
Globularity: 0.0205738	Sterimol/B1: 2.98013	Sterimol/B2: 3.29221	Sterimol/B3: 3.31551
Sterimol/B4: 4.62437	Sterimol/L: 21.2478

Surface and Volume Properties
Accessible surface: 608.766	Positive charged surface: 469.358	Negative charged surface: 139.407	Volume: 319.5
Hydrophobic surface: 468.446	Hydrophilic surface: 140.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02849343
PUBCHEM-ZINC02011255