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MMsINC code: MMs02851565

Type: Neutral
Formula: C₂₁H₃₅N₃

SMILES:

N(CCCN1C2CCCC1CN(C2)Cc1ccccc1)(CC)CC

InChI:

InChI=1/C21H35N3/c1-3-22(4-2)14-9-15-24-20-12-8-13-21(24)18-23(17-20)16-19-10-6-5-7-11-19/h5-7,10-11,20-21H,3-4,8-9,12-18H2,1-2H3/t20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.043 kcal/mol

Physical Properties
Molecular Weight: 329.532 g/mol	logS: -2.81129	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.0687407	Sterimol/B1: 2.06842	Sterimol/B2: 3.25305	Sterimol/B3: 4.86596
Sterimol/B4: 6.69307	Sterimol/L: 18.1399

Surface and Volume Properties
Accessible surface: 632.153	Positive charged surface: 487.28	Negative charged surface: 144.873	Volume: 367.125
Hydrophobic surface: 579.305	Hydrophilic surface: 52.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02851566
PUBCHEM-ZINC02015133