MMsINC Database Search


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MMsINC code: MMs02116937

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O=C(CC)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C14H18N4O2/c1-2-13(19)11-8-12(17-9-11)14(20)16-4-3-6-18-7-5-15-10-18/h5,7-10,17H,2-4,6H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2801 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -1.13553	SlogP: 1.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0228473	Sterimol/B1: 3.26189	Sterimol/B2: 3.46454	Sterimol/B3: 3.73929
Sterimol/B4: 4.63606	Sterimol/L: 19.1205

Surface and Volume Properties
Accessible surface: 552.846	Positive charged surface: 380.288	Negative charged surface: 172.557	Volume: 270.5
Hydrophobic surface: 361.711	Hydrophilic surface: 191.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.