MMsINC Database Search


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MMsINC code: MMs02275502

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc(C)c(C)c2NCCCN(C)C)ccc1

InChI:

InChI=1/C16H22N4O2/c1-11-12(2)18-13-7-5-8-14(20(21)22)15(13)16(11)17-9-6-10-19(3)4/h5,7-8H,6,9-10H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.69 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -3.13363	SlogP: 3.12344	Reactive groups: 0

Topological Properties
Globularity: 0.0703739	Sterimol/B1: 2.53085	Sterimol/B2: 3.3467	Sterimol/B3: 3.79336
Sterimol/B4: 8.42758	Sterimol/L: 14.9705

Surface and Volume Properties
Accessible surface: 546.225	Positive charged surface: 380.258	Negative charged surface: 161.781	Volume: 300.125
Hydrophobic surface: 459.139	Hydrophilic surface: 87.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02275503
NCID-ZINC01630230