MMsINC Database Search


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MMsINC code: MMs00934242

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

OCCN1CCN(CC1)C(=O)N1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C21H23N3O2/c25-16-15-22-11-13-23(14-12-22)21(26)24-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)24/h1-10,25H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.442 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.48604	SlogP: 3.0384	Reactive groups: 0

Topological Properties
Globularity: 0.176017	Sterimol/B1: 3.673	Sterimol/B2: 3.99764	Sterimol/B3: 5.21071
Sterimol/B4: 7.06052	Sterimol/L: 15.6369

Surface and Volume Properties
Accessible surface: 583.966	Positive charged surface: 411.32	Negative charged surface: 172.646	Volume: 339.875
Hydrophobic surface: 509.154	Hydrophilic surface: 74.812

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

MMs00934243
CHEMDIV-ZINC04339938