MMsINC Database Search


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MMsINC code: MMs03129999

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

N#CCCN1c2c(cccc2)C(C)(C)C(c2c1cccc2)(C)C

InChI:

InChI=1/C21H24N2/c1-20(2)16-10-5-7-12-18(16)23(15-9-14-22)19-13-8-6-11-17(19)21(20,3)4/h5-8,10-13H,9,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.651 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -5.67522	SlogP: 5.30718	Reactive groups: 0

Topological Properties
Globularity: 0.311018	Sterimol/B1: 2.4359	Sterimol/B2: 5.01652	Sterimol/B3: 5.44021
Sterimol/B4: 7.1874	Sterimol/L: 12.6932

Surface and Volume Properties
Accessible surface: 512.52	Positive charged surface: 296.527	Negative charged surface: 215.993	Volume: 322.875
Hydrophobic surface: 373.002	Hydrophilic surface: 139.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.