MMsINC Database Search


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MMsINC code: MMs03317593

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCCNCCO

InChI:

InChI=1/C18H18N4O2/c23-10-9-19-7-8-20-13-5-6-14-17-16(13)18(24)12-3-1-2-4-15(12)22(17)11-21-14/h1-6,11,19-20,23H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.977 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.31062	SlogP: 1.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0110035	Sterimol/B1: 2.4955	Sterimol/B2: 2.51147	Sterimol/B3: 2.85506
Sterimol/B4: 8.62816	Sterimol/L: 18.0273

Surface and Volume Properties
Accessible surface: 578.134	Positive charged surface: 394.024	Negative charged surface: 184.11	Volume: 307.375
Hydrophobic surface: 438.269	Hydrophilic surface: 139.865

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03317595
PUBCHEM-ZINC05594081