MMsINC Database Search


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MMsINC code: MMs00844105

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NC1CCCCCC1)C

InChI:

InChI=1/C18H23N3O2/c1-21-18(23)15-11-7-6-10-14(15)16(20-21)12-17(22)19-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4165 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.12631	SlogP: 2.7054	Reactive groups: 0

Topological Properties
Globularity: 0.0423683	Sterimol/B1: 2.03296	Sterimol/B2: 3.08356	Sterimol/B3: 4.04443
Sterimol/B4: 8.30093	Sterimol/L: 16.9303

Surface and Volume Properties
Accessible surface: 569.285	Positive charged surface: 420.983	Negative charged surface: 148.302	Volume: 312.375
Hydrophobic surface: 489.424	Hydrophilic surface: 79.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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.