MMsINC Database Search


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MMsINC code: MMs02908783

Type: Neutral
Formula: C₂₃H₃₀N₂

SMILES:

n1c2c(n(C(CC)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C23H30N2/c1-6-17(4)25-22-10-8-7-9-21(22)24-23(25)18(5)20-13-11-19(12-14-20)15-16(2)3/h7-14,16-18H,6,15H2,1-5H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4734 kcal/mol

Physical Properties
Molecular Weight: 334.507 g/mol	logS: -6.41088	SlogP: 6.45307	Reactive groups: 0

Topological Properties
Globularity: 0.095023	Sterimol/B1: 2.15996	Sterimol/B2: 3.76791	Sterimol/B3: 4.82227
Sterimol/B4: 9.44125	Sterimol/L: 16.686

Surface and Volume Properties
Accessible surface: 635.591	Positive charged surface: 412.656	Negative charged surface: 222.935	Volume: 370.375
Hydrophobic surface: 528.355	Hydrophilic surface: 107.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.