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MMsINC code: MMs00643254

Type: Neutral
Formula: C₂₆H₃₁N₃

SMILES:

n1(c2c(cc(cc2)CN(Cc2ccccc2)CCN(C)C)c2c1cccc2)CC

InChI:

InChI=1/C26H31N3/c1-4-29-25-13-9-8-12-23(25)24-18-22(14-15-26(24)29)20-28(17-16-27(2)3)19-21-10-6-5-7-11-21/h5-15,18H,4,16-17,19-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6142 kcal/mol

Physical Properties
Molecular Weight: 385.555 g/mol	logS: -5.27992	SlogP: 6.1774	Reactive groups: 0

Topological Properties
Globularity: 0.156729	Sterimol/B1: 2.15013	Sterimol/B2: 3.12578	Sterimol/B3: 6.61037
Sterimol/B4: 9.17563	Sterimol/L: 16.6473

Surface and Volume Properties
Accessible surface: 699.867	Positive charged surface: 475.831	Negative charged surface: 215.637	Volume: 418.375
Hydrophobic surface: 662.925	Hydrophilic surface: 36.942

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: 1

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Ions/Tautomers related molecules

MMs00643255
CHEMBRIDGE-ZINC00753372