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MMsINC code: MMs02824029

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

Oc1cc2CCC(N3CCN(CC3)c3ccccc3C)Cc2cc1

InChI:

InChI=1/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.691 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -3.37255	SlogP: 3.38006	Reactive groups: 0

Topological Properties
Globularity: 0.0480966	Sterimol/B1: 2.26939	Sterimol/B2: 3.08767	Sterimol/B3: 4.28422
Sterimol/B4: 6.78278	Sterimol/L: 18.6441

Surface and Volume Properties
Accessible surface: 583.327	Positive charged surface: 404.228	Negative charged surface: 179.099	Volume: 334.375
Hydrophobic surface: 521.195	Hydrophilic surface: 62.132

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

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

MMs02824030
PUBCHEM-ZINC01846110