MMsINC Database Search


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MMsINC code: MMs01291220

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(=O)N\N=C\c1ccncc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21N3O2/c1-18(2,3)15-4-6-16(7-5-15)23-13-17(22)21-20-12-14-8-10-19-11-9-14/h4-12H,13H2,1-3H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.525 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.37641	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0155281	Sterimol/B1: 2.37518	Sterimol/B2: 3.85213	Sterimol/B3: 4.16404
Sterimol/B4: 4.87405	Sterimol/L: 20.448

Surface and Volume Properties
Accessible surface: 612.091	Positive charged surface: 412.458	Negative charged surface: 199.633	Volume: 318.375
Hydrophobic surface: 449.708	Hydrophilic surface: 162.383

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

MMs01291221
ENAMINE-ZINC03141913