MMsINC Database Search


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MMsINC code: MMs02329026

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

NC1(CN(CN(C1)Cc1ccccc1)Cc1ccccc1)CCC

InChI:

InChI=1/C21H29N3/c1-2-13-21(22)16-23(14-19-9-5-3-6-10-19)18-24(17-21)15-20-11-7-4-8-12-20/h3-12H,2,13-18,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8968 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -3.51202	SlogP: 3.9923	Reactive groups: 0

Topological Properties
Globularity: 0.119511	Sterimol/B1: 3.61928	Sterimol/B2: 3.73015	Sterimol/B3: 5.14463
Sterimol/B4: 5.2982	Sterimol/L: 15.4084

Surface and Volume Properties
Accessible surface: 586.787	Positive charged surface: 409.929	Negative charged surface: 176.858	Volume: 351
Hydrophobic surface: 509.389	Hydrophilic surface: 77.398

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

MMs02329029
NCID-ZINC01698728