MMsINC Database Search


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MMsINC code: MMs02209621

Type: Neutral
Formula: C₂₈H₃₁N₃

SMILES:

n1(c2c(cccc2)cc1)CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H31N3/c1-3-11-25(12-4-1)28(26-13-5-2-6-14-26)31-22-20-29(21-23-31)17-9-18-30-19-16-24-10-7-8-15-27(24)30/h1-8,10-16,19,28H,9,17-18,20-23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.443 kcal/mol

Physical Properties
Molecular Weight: 409.577 g/mol	logS: -5.25098	SlogP: 5.8005	Reactive groups: 0

Topological Properties
Globularity: 0.0668898	Sterimol/B1: 2.53534	Sterimol/B2: 4.01069	Sterimol/B3: 4.03678
Sterimol/B4: 9.10526	Sterimol/L: 19.0777

Surface and Volume Properties
Accessible surface: 739.19	Positive charged surface: 474.842	Negative charged surface: 257.645	Volume: 436.25
Hydrophobic surface: 720.697	Hydrophilic surface: 18.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs02209622
NANOSIN-ZINC04718453