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MMsINC code: MMs02448417

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

OC(C(NCCN1CCN(CC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H29N3O/c1-23-14-16-24(17-15-23)13-12-22-20(18-8-4-2-5-9-18)21(25)19-10-6-3-7-11-19/h2-11,20-22,25H,12-17H2,1H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.459 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -2.63536	SlogP: 2.4893	Reactive groups: 0

Topological Properties
Globularity: 0.111543	Sterimol/B1: 3.0995	Sterimol/B2: 4.38815	Sterimol/B3: 6.7747
Sterimol/B4: 7.39383	Sterimol/L: 15.0226

Surface and Volume Properties
Accessible surface: 633.476	Positive charged surface: 470.259	Negative charged surface: 163.217	Volume: 361
Hydrophobic surface: 598.642	Hydrophilic surface: 34.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02448418
NCID-ZINC05202847